4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid

C13H24N2O3 — CID 65074756

IUPAC4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid
SMILESCC(=O)N(C(C)C)C1(C(=O)O)CCCN(C)CC1
InChIInChI=1S/C13H24N2O3/c1-10(2)15(11(3)16)13(12(17)18)6-5-8-14(4)9-7-13/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeyGYFCMDSFEHECIK-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.18
Rot. Bonds3

About 4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid

4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid (PubChem CID 65074756) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid.

Molecular Properties

Compound Name4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid
PubChem CID65074756
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid
SMILESCC(=O)N(C(C)C)C1(C(=O)O)CCCN(C)CC1
InChIInChI=1S/C13H24N2O3/c1-10(2)15(11(3)16)13(12(17)18)6-5-8-14(4)9-7-13/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeyGYFCMDSFEHECIK-UHFFFAOYSA-N
XLogP1.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid?
The IUPAC name of 4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid (CID 65074756) is 4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid.
What is the SMILES notation for 4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid?
The canonical SMILES for 4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid is CC(=O)N(C(C)C)C1(C(=O)O)CCCN(C)CC1.
What is the InChIKey of 4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid?
The InChIKey is GYFCMDSFEHECIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(2)15(11(3)16)13(12(17)18)6-5-8-14(4)9-7-13/h10H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid?
4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid is sourced from PubChem (CID 65074756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).