1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid

C12H20N2O5 — CID 64564093

IUPAC1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid
SMILESCOC(=O)C(C)NC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H20N2O5/c1-8(11(17)19-2)13-12(18)14-7-5-3-4-6-9(14)10(15)16/h8-9H,3-7H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyYQPSGCZJTNLWPA-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.59
Rot. Bonds3

About 1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid

1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid (PubChem CID 64564093) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid
PubChem CID64564093
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid
SMILESCOC(=O)C(C)NC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H20N2O5/c1-8(11(17)19-2)13-12(18)14-7-5-3-4-6-9(14)10(15)16/h8-9H,3-7H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyYQPSGCZJTNLWPA-UHFFFAOYSA-N
XLogP0.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 54960242
1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid
CID 64563711
1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid
CID 103112488
2-[(2-carbamoylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61200145
1-(2-methylpentan-3-ylcarbamoyl)piperidine-2-carboxylic acid
CID 54954740
(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid
CID 66263553
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61199397
1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid
CID 64564676
1-[2-(carbamoylamino)-3-methylpentanoyl]piperidine-2-carboxylic acid
CID 43171082
1-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]piperidine-2-carboxylic acid
CID 60859270
1-(2-aminopropanoyl)azepane-2-carboxylic acid
CID 64564461
1-[(2R)-2-aminopropanoyl]azepane-2-carboxylic acid
CID 78996683

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid (CID 64564093) is 1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid is COC(=O)C(C)NC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid?
The InChIKey is YQPSGCZJTNLWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-8(11(17)19-2)13-12(18)14-7-5-3-4-6-9(14)10(15)16/h8-9H,3-7H2,1-2H3,(H,13,18)(H,15,16).
What are the key properties of 1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid?
1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64564093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).