benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate

C15H17NO5 — CID 102276976

IUPACbenzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)O[C@H]1C=CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO5/c1-19-15(18)21-13-8-5-9-16(10-13)14(17)20-11-12-6-3-2-4-7-12/h2-8,13H,9-11H2,1H3/t13-/m0/s1
InChIKeyZUNADPVLJRVFIC-ZDUSSCGKSA-N
MW291.30 g/mol
LogP2.35
Rot. Bonds3

About benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102276976) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID102276976
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namebenzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)O[C@H]1C=CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO5/c1-19-15(18)21-13-8-5-9-16(10-13)14(17)20-11-12-6-3-2-4-7-12/h2-8,13H,9-11H2,1H3/t13-/m0/s1
InChIKeyZUNADPVLJRVFIC-ZDUSSCGKSA-N
XLogP2.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102276977
dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
CID 10593750
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143937845
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
methyl (2R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propyl]-2,5-dihydropyrrole-1-carboxylate
CID 23659182
benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 130892793
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate (CID 102276976) is benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)O[C@H]1C=CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZUNADPVLJRVFIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO5/c1-19-15(18)21-13-8-5-9-16(10-13)14(17)20-11-12-6-3-2-4-7-12/h2-8,13H,9-11H2,1H3/t13-/m0/s1.
What are the key properties of benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102276976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).