benzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C33H44N2O6 — CID 11376466

IUPACbenzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C[C@@H](C[C@H]1C=CCCN1C(=O)OCc1ccccc1)N(CCCC(OCC)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C33H44N2O6/c1-4-29(24-30-20-13-14-22-35(30)33(37)41-26-28-18-11-8-12-19-28)34(23-15-21-31(38-5-2)39-6-3)32(36)40-25-27-16-9-7-10-17-27/h4,7-13,16-20,29-31H,1,5-6,14-15,21-26H2,2-3H3/t29-,30+/m0/s1
InChIKeyCRAVTANPPYAZJM-XZWHSSHBSA-N
MW564.72 g/mol
LogP6.72
Rot. Bonds16

About benzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11376466) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is benzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11376466
Molecular FormulaC33H44N2O6
Molecular Weight564.72 g/mol
Exact Mass564.32
IUPAC Namebenzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C[C@@H](C[C@H]1C=CCCN1C(=O)OCc1ccccc1)N(CCCC(OCC)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C33H44N2O6/c1-4-29(24-30-20-13-14-22-35(30)33(37)41-26-28-18-11-8-12-19-28)34(23-15-21-31(38-5-2)39-6-3)32(36)40-25-27-16-9-7-10-17-27/h4,7-13,16-20,29-31H,1,5-6,14-15,21-26H2,2-3H3/t29-,30+/m0/s1
InChIKeyCRAVTANPPYAZJM-XZWHSSHBSA-N
XLogP6.72
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11112872
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate
CID 26385033
benzyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate
CID 82358742
benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane
CID 158077262
dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 141471829
benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 101440827
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023009
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11376466) is benzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C=C[C@@H](C[C@H]1C=CCCN1C(=O)OCc1ccccc1)N(CCCC(OCC)OCC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CRAVTANPPYAZJM-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-4-29(24-30-20-13-14-22-35(30)33(37)41-26-28-18-11-8-12-19-28)34(23-15-21-31(38-5-2)39-6-3)32(36)40-25-27-16-9-7-10-17-27/h4,7-13,16-20,29-31H,1,5-6,14-15,21-26H2,2-3H3/t29-,30+/m0/s1.
What are the key properties of benzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 564.72 g/mol, XLogP of 6.72, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11376466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).