tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal

C25H42N2O3 — CID 143729748

IUPACtert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal
SMILESC=C/C=C\C(=C)CC=O.CC1CC[C@H](CCN(C)C2CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O2.C8H10O/c1-13-6-7-15(10-11-18(5)14-8-9-14)19(12-13)16(20)21-17(2,3)4;1-3-4-5-8(2)6-7-9/h13-15H,6-12H2,1-5H3;3-5,7H,1-2,6H2/b;5-4-/t13?,15-;/m1./s1
InChIKeyDRHNNVQUAFZCJD-ABWBNSIKSA-N
MW418.62 g/mol
LogP5.38
Rot. Bonds8

About tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal

tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal (PubChem CID 143729748) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal
PubChem CID143729748
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Nametert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal
SMILESC=C/C=C\C(=C)CC=O.CC1CC[C@H](CCN(C)C2CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O2.C8H10O/c1-13-6-7-15(10-11-18(5)14-8-9-14)19(12-13)16(20)21-17(2,3)4;1-3-4-5-8(2)6-7-9/h13-15H,6-12H2,1-5H3;3-5,7H,1-2,6H2/b;5-4-/t13?,15-;/m1./s1
InChIKeyDRHNNVQUAFZCJD-ABWBNSIKSA-N
XLogP5.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 102193330
CID 102193330
CID 102193331
CID 102193331
CID 102193334
CID 102193334
CID 102193335
CID 102193335
CID 102193336
CID 102193336
CID 102193337
CID 102193337

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal?
The IUPAC name of tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal (CID 143729748) is tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal.
What is the SMILES notation for tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal?
The canonical SMILES for tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal is C=C/C=C\C(=C)CC=O.CC1CC[C@H](CCN(C)C2CC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal?
The InChIKey is DRHNNVQUAFZCJD-ABWBNSIKSA-N. The full InChI is InChI=1S/C17H32N2O2.C8H10O/c1-13-6-7-15(10-11-18(5)14-8-9-14)19(12-13)16(20)21-17(2,3)4;1-3-4-5-8(2)6-7-9/h13-15H,6-12H2,1-5H3;3-5,7H,1-2,6H2/b;5-4-/t13?,15-;/m1./s1.
What are the key properties of tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal?
tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal has a molecular weight of 418.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal is sourced from PubChem (CID 143729748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).