tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate

C22H30FN3O4 — CID 108916658

IUPACtert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC(CNC(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C22H30FN3O4/c1-22(2,3)30-21(29)25-15-20(28)26-12-10-17(11-13-26)14-24-19(27)9-6-16-4-7-18(23)8-5-16/h4-9,17H,10-15H2,1-3H3,(H,24,27)(H,25,29)/b9-6+
InChIKeyDCPKXHFLLWMKNQ-RMKNXTFCSA-N
MW419.50 g/mol
LogP2.72
Rot. Bonds6

About tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 108916658) has the molecular formula C22H30FN3O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID108916658
Molecular FormulaC22H30FN3O4
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Nametert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC(CNC(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C22H30FN3O4/c1-22(2,3)30-21(29)25-15-20(28)26-12-10-17(11-13-26)14-24-19(27)9-6-16-4-7-18(23)8-5-16/h4-9,17H,10-15H2,1-3H3,(H,24,27)(H,25,29)/b9-6+
InChIKeyDCPKXHFLLWMKNQ-RMKNXTFCSA-N
XLogP2.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916653
tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate
CID 52511834
tert-butyl N-[2-[4-[[(2-cyclopentylideneacetyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916688
tert-butyl N-[3-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919516
tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916698
tert-butyl N-[2-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916462
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
CID 108916564
tert-butyl N-[2-[4-[(cyclopropanecarbonylamino)methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916482
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868532
tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916516
tert-butyl N-[2-[4-[[(2-cyclohexylacetyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916630
tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate (CID 108916658) is tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCC(CNC(=O)/C=C/c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is DCPKXHFLLWMKNQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H30FN3O4/c1-22(2,3)30-21(29)25-15-20(28)26-12-10-17(11-13-26)14-24-19(27)9-6-16-4-7-18(23)8-5-16/h4-9,17H,10-15H2,1-3H3,(H,24,27)(H,25,29)/b9-6+.
What are the key properties of tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 419.50 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).