1-benzyl-5-hydroxyazepane-4-carboxylic acid

C14H19NO3 — CID 83488362

IUPAC1-benzyl-5-hydroxyazepane-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccccc2)CCC1O
InChIInChI=1S/C14H19NO3/c16-13-7-9-15(8-6-12(13)14(17)18)10-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,17,18)
InChIKeyREBRDQMXXKJQEE-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.34
Rot. Bonds3

About 1-benzyl-5-hydroxyazepane-4-carboxylic acid

1-benzyl-5-hydroxyazepane-4-carboxylic acid (PubChem CID 83488362) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-benzyl-5-hydroxyazepane-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-hydroxyazepane-4-carboxylic acid
PubChem CID83488362
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-benzyl-5-hydroxyazepane-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccccc2)CCC1O
InChIInChI=1S/C14H19NO3/c16-13-7-9-15(8-6-12(13)14(17)18)10-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,17,18)
InChIKeyREBRDQMXXKJQEE-UHFFFAOYSA-N
XLogP1.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 68688042
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
1-benzyl-3-hydroxypiperidine-4-carboxamide
CID 146447166
2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid
CID 80996804
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
2-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylic acid
CID 117038247
(3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 135107489

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-hydroxyazepane-4-carboxylic acid?
The IUPAC name of 1-benzyl-5-hydroxyazepane-4-carboxylic acid (CID 83488362) is 1-benzyl-5-hydroxyazepane-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-hydroxyazepane-4-carboxylic acid?
The canonical SMILES for 1-benzyl-5-hydroxyazepane-4-carboxylic acid is O=C(O)C1CCN(Cc2ccccc2)CCC1O.
What is the InChIKey of 1-benzyl-5-hydroxyazepane-4-carboxylic acid?
The InChIKey is REBRDQMXXKJQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-13-7-9-15(8-6-12(13)14(17)18)10-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,17,18).
What are the key properties of 1-benzyl-5-hydroxyazepane-4-carboxylic acid?
1-benzyl-5-hydroxyazepane-4-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-hydroxyazepane-4-carboxylic acid is sourced from PubChem (CID 83488362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).