benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate

C13H15NO3 — CID 11031771

IUPACbenzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C=CC[C@H](O)C1
InChIInChI=1S/C13H15NO3/c15-12-7-4-8-14(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-6,8,12,15H,7,9-10H2/t12-/m0/s1
InChIKeyGKPJPNZKKPHOCV-LBPRGKRZSA-N
MW233.27 g/mol
LogP1.90
Rot. Bonds2

About benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate

benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11031771) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID11031771
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namebenzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C=CC[C@H](O)C1
InChIInChI=1S/C13H15NO3/c15-12-7-4-8-14(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-6,8,12,15H,7,9-10H2/t12-/m0/s1
InChIKeyGKPJPNZKKPHOCV-LBPRGKRZSA-N
XLogP1.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2H-azete-1-carboxylate
CID 140983848
benzyl 3,4-dihydro-2H-pyridine-1-carboxylate
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benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
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benzyl 4,5-dihydroxyazepane-1-carboxylate
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tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
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benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
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CID 46939493

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate (CID 11031771) is benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1C=CC[C@H](O)C1.
What is the InChIKey of benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GKPJPNZKKPHOCV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO3/c15-12-7-4-8-14(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-6,8,12,15H,7,9-10H2/t12-/m0/s1.
What are the key properties of benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate?
benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11031771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).