1-(3-phenoxypropanoyl)azepane-2-carboxylic acid

C16H21NO4 — CID 64559753

IUPAC1-(3-phenoxypropanoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)CCOc1ccccc1
InChIInChI=1S/C16H21NO4/c18-15(10-12-21-13-7-3-1-4-8-13)17-11-6-2-5-9-14(17)16(19)20/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,19,20)
InChIKeyBPBLQRHJVIILRQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.31
Rot. Bonds5

About 1-(3-phenoxypropanoyl)azepane-2-carboxylic acid

1-(3-phenoxypropanoyl)azepane-2-carboxylic acid (PubChem CID 64559753) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(3-phenoxypropanoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenoxypropanoyl)azepane-2-carboxylic acid
PubChem CID64559753
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-(3-phenoxypropanoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)CCOc1ccccc1
InChIInChI=1S/C16H21NO4/c18-15(10-12-21-13-7-3-1-4-8-13)17-11-6-2-5-9-14(17)16(19)20/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,19,20)
InChIKeyBPBLQRHJVIILRQ-UHFFFAOYSA-N
XLogP2.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[3-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035326
1-[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
CID 119176074
(2R)-1-[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371132
(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92924493
(2R)-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922353
(2R)-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035276
(2S)-1-(3-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxylic acid
CID 110837105
1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid
CID 119176352
(2R)-1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922238
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-(3-aminopropanoyl)azepane-2-carboxylic acid
CID 64564266
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxypropanoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(3-phenoxypropanoyl)azepane-2-carboxylic acid (CID 64559753) is 1-(3-phenoxypropanoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(3-phenoxypropanoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(3-phenoxypropanoyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)CCOc1ccccc1.
What is the InChIKey of 1-(3-phenoxypropanoyl)azepane-2-carboxylic acid?
The InChIKey is BPBLQRHJVIILRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15(10-12-21-13-7-3-1-4-8-13)17-11-6-2-5-9-14(17)16(19)20/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,19,20).
What are the key properties of 1-(3-phenoxypropanoyl)azepane-2-carboxylic acid?
1-(3-phenoxypropanoyl)azepane-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxypropanoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64559753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).