tert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde

C61H87F3N6O5 — CID 159396076

IUPACtert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde
SMILESCC(C)(C)OC(=O)N1CCC(CNC2CC2/C=C/c2ccccc2F)CC1.CC(C)(C)OC=O.Fc1ccccc1/C=C/C1CC1NCC1CCNCC1.NC1CC1/C=C/c1ccccc1F.O=CC1CCNCC1
InChIInChI=1S/C22H31FN2O2.C17H23FN2.C11H12FN.C6H11NO.C5H10O2/c1-22(2,3)27-21(26)25-12-10-16(11-13-25)15-24-20-14-18(20)9-8-17-6-4-5-7-19(17)23;18-16-4-2-1-3-14(16)5-6-15-11-17(15)20-12-13-7-9-19-10-8-13;12-10-4-2-1-3-8(10)5-6-9-7-11(9)13;8-5-6-1-3-7-4-2-6;1-5(2,3)7-4-6/h4-9,16,18,20,24H,10-15H2,1-3H3;1-6,13,15,17,19-20H,7-12H2;1-6,9,11H,7,13H2;5-7H,1-4H2;4H,1-3H3/b9-8+;2*6-5+;;
InChIKeyLMSRCBDBSYGQFV-SMYRRQQFSA-N
MW1041.40 g/mol
LogP10.61
Rot. Bonds14

About tert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde

tert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde (PubChem CID 159396076) has the molecular formula C61H87F3N6O5 and a molecular weight of 1041.40 g/mol. Its IUPAC name is tert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde.

Molecular Properties

Compound Nametert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde
PubChem CID159396076
Molecular FormulaC61H87F3N6O5
Molecular Weight1041.40 g/mol
Exact Mass1040.67
IUPAC Nametert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde
SMILESCC(C)(C)OC(=O)N1CCC(CNC2CC2/C=C/c2ccccc2F)CC1.CC(C)(C)OC=O.Fc1ccccc1/C=C/C1CC1NCC1CCNCC1.NC1CC1/C=C/c1ccccc1F.O=CC1CCNCC1
InChIInChI=1S/C22H31FN2O2.C17H23FN2.C11H12FN.C6H11NO.C5H10O2/c1-22(2,3)27-21(26)25-12-10-16(11-13-25)15-24-20-14-18(20)9-8-17-6-4-5-7-19(17)23;18-16-4-2-1-3-14(16)5-6-15-11-17(15)20-12-13-7-9-19-10-8-13;12-10-4-2-1-3-8(10)5-6-9-7-11(9)13;8-5-6-1-3-7-4-2-6;1-5(2,3)7-4-6/h4-9,16,18,20,24H,10-15H2,1-3H3;1-6,13,15,17,19-20H,7-12H2;1-6,9,11H,7,13H2;5-7H,1-4H2;4H,1-3H3/b9-8+;2*6-5+;;
InChIKeyLMSRCBDBSYGQFV-SMYRRQQFSA-N
XLogP10.61
TPSA147.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.40
LogP ≤ 510.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde with MolForge

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Related Compounds

tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
tert-butyl 4-[[[(2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 138722566
tert-butyl 4-[[[(1S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 70810888
methanamine;2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine
CID 145176283
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate
CID 162054470
tert-butyl 4-[(pyrrolidin-3-ylamino)methyl]piperidine-1-carboxylate
CID 107241625
acetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate
CID 145013337
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate
CID 168652361
tert-butyl 4-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]piperidine-1-carboxylate
CID 97226565
tert-butyl N-[2-[[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916637
tert-butyl 4-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]piperidine-1-carboxylate
CID 103766002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde?
The IUPAC name of tert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde (CID 159396076) is tert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde.
What is the SMILES notation for tert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde?
The canonical SMILES for tert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde is CC(C)(C)OC(=O)N1CCC(CNC2CC2/C=C/c2ccccc2F)CC1.CC(C)(C)OC=O.Fc1ccccc1/C=C/C1CC1NCC1CCNCC1.NC1CC1/C=C/c1ccccc1F.O=CC1CCNCC1.
What is the InChIKey of tert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde?
The InChIKey is LMSRCBDBSYGQFV-SMYRRQQFSA-N. The full InChI is InChI=1S/C22H31FN2O2.C17H23FN2.C11H12FN.C6H11NO.C5H10O2/c1-22(2,3)27-21(26)25-12-10-16(11-13-25)15-24-20-14-18(20)9-8-17-6-4-5-7-19(17)23;18-16-4-2-1-3-14(16)5-6-15-11-17(15)20-12-13-7-9-19-10-8-13;12-10-4-2-1-3-8(10)5-6-9-7-11(9)13;8-5-6-1-3-7-4-2-6;1-5(2,3)7-4-6/h4-9,16,18,20,24H,10-15H2,1-3H3;1-6,13,15,17,19-20H,7-12H2;1-6,9,11H,7,13H2;5-7H,1-4H2;4H,1-3H3/b9-8+;2*6-5+;;.
What are the key properties of tert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde?
tert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde has a molecular weight of 1041.40 g/mol, XLogP of 10.61, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate;tert-butyl formate;2-[(E)-2-(2-fluorophenyl)ethenyl]cyclopropan-1-amine;2-[(E)-2-(2-fluorophenyl)ethenyl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;piperidine-4-carbaldehyde is sourced from PubChem (CID 159396076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).