ethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H31NO4 — CID 11112872

IUPACethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC#C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1C=CCCN1C(=O)OCC
InChIInChI=1S/C27H31NO4/c1-3-13-25(31-20-22-14-7-5-8-15-22)26(32-21-23-16-9-6-10-17-23)24-18-11-12-19-28(24)27(29)30-4-2/h5-11,14-18,24-26H,4,12,19-21H2,1-2H3/t24-,25-,26-/m0/s1
InChIKeyUBXYDYWRMZJAKS-GSDHBNRESA-N
MW433.55 g/mol
LogP4.97
Rot. Bonds9

About ethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11112872) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11112872
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Nameethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC#C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1C=CCCN1C(=O)OCC
InChIInChI=1S/C27H31NO4/c1-3-13-25(31-20-22-14-7-5-8-15-22)26(32-21-23-16-9-6-10-17-23)24-18-11-12-19-28(24)27(29)30-4-2/h5-11,14-18,24-26H,4,12,19-21H2,1-2H3/t24-,25-,26-/m0/s1
InChIKeyUBXYDYWRMZJAKS-GSDHBNRESA-N
XLogP4.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (6S)-6-[(2R)-2-[4,4-diethoxybutyl(phenylmethoxycarbonyl)amino]but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11376466
ethyl 2-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 141321691
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate
CID 82358742
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
ethyl 2-phenylmethoxyazepane-1-carboxylate
CID 141418493
benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
CID 10924612
benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 11438008

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11112872) is ethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC#C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1C=CCCN1C(=O)OCC.
What is the InChIKey of ethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UBXYDYWRMZJAKS-GSDHBNRESA-N. The full InChI is InChI=1S/C27H31NO4/c1-3-13-25(31-20-22-14-7-5-8-15-22)26(32-21-23-16-9-6-10-17-23)24-18-11-12-19-28(24)27(29)30-4-2/h5-11,14-18,24-26H,4,12,19-21H2,1-2H3/t24-,25-,26-/m0/s1.
What are the key properties of ethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-[(1S,2S)-1,2-bis(phenylmethoxy)pent-3-ynyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11112872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).