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

C12H22N2O3 — CID 65074757

IUPAC4-[formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid
SMILESCC(C)N(C=O)C1(C(=O)O)CCCN(C)CC1
InChIInChI=1S/C12H22N2O3/c1-10(2)14(9-15)12(11(16)17)5-4-7-13(3)8-6-12/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyKVURIAZEWZSHNK-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.79
Rot. Bonds4

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

4-[formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid (PubChem CID 65074757) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid.

Molecular Properties

Compound Name4-[formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid
PubChem CID65074757
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid
SMILESCC(C)N(C=O)C1(C(=O)O)CCCN(C)CC1
InChIInChI=1S/C12H22N2O3/c1-10(2)14(9-15)12(11(16)17)5-4-7-13(3)8-6-12/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyKVURIAZEWZSHNK-UHFFFAOYSA-N
XLogP0.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid?
The IUPAC name of 4-[formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid (CID 65074757) is 4-[formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid.
What is the SMILES notation for 4-[formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid?
The canonical SMILES for 4-[formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid is CC(C)N(C=O)C1(C(=O)O)CCCN(C)CC1.
What is the InChIKey of 4-[formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid?
The InChIKey is KVURIAZEWZSHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-10(2)14(9-15)12(11(16)17)5-4-7-13(3)8-6-12/h9-10H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 4-[formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid?
4-[formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid is sourced from PubChem (CID 65074757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).