1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid

C12H21NO3 — CID 65085718

IUPAC1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
SMILESCN(C=O)C1(C(=O)O)CCCC(C)(C)CC1
InChIInChI=1S/C12H21NO3/c1-11(2)5-4-6-12(8-7-11,10(15)16)13(3)9-14/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyPSAGNIMHFRZZCE-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.89
Rot. Bonds3

About 1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid

1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid (PubChem CID 65085718) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
PubChem CID65085718
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
SMILESCN(C=O)C1(C(=O)O)CCCC(C)(C)CC1
InChIInChI=1S/C12H21NO3/c1-11(2)5-4-6-12(8-7-11,10(15)16)13(3)9-14/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyPSAGNIMHFRZZCE-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
CID 65085716
1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
CID 65085666
4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid
CID 65094924
4-[formyl(methyl)amino]-1-propan-2-ylazepane-4-carboxylic acid
CID 65076114
1-[formyl(methyl)amino]-3-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 107429324
1-[acetyl(methyl)amino]-3,3-dimethylcyclopentane-1-carboxylic acid
CID 80698762
1-[formyl(propyl)amino]cyclopropane-1-carboxylic acid
CID 103439535
1-(diethylamino)-3,3-dimethylcyclopentane-1-carboxylic acid
CID 80699020
1,6,6-trimethylcycloundecane-1-carboxylic acid
CID 70908763
N-methyl-N-(1-methylcyclohexyl)formamide
CID 175037555
2-[1-[formyl(methyl)amino]cyclohexyl]acetic acid
CID 65242680
1-[ethyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 82236408

Frequently Asked Questions

What is the IUPAC name of 1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid?
The IUPAC name of 1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid (CID 65085718) is 1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid is CN(C=O)C1(C(=O)O)CCCC(C)(C)CC1.
What is the InChIKey of 1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid?
The InChIKey is PSAGNIMHFRZZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(2)5-4-6-12(8-7-11,10(15)16)13(3)9-14/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid?
1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 65085718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).