1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid

C12H21NO4 — CID 3292084

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-8-6-4-5-7-9(13)10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyBKMVFOKQLCHCPK-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.25
Rot. Bonds1

About 1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid (PubChem CID 3292084) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
PubChem CID3292084
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-8-6-4-5-7-9(13)10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyBKMVFOKQLCHCPK-UHFFFAOYSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
(2S,3S)-3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176786597
tert-butyl 2-(tert-butylcarbamoyl)piperidine-1-carboxylate
CID 100994535
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
methylidene-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxidanium
CID 161097075
tert-butyl (2R)-2-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
CID 130131589

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid (CID 3292084) is 1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid?
The InChIKey is BKMVFOKQLCHCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-8-6-4-5-7-9(13)10(14)15/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid is sourced from PubChem (CID 3292084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).