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

C13H23NO3 — CID 65085716

IUPAC1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
SMILESCCN(C=O)C1(C(=O)O)CCCC(C)(C)CC1
InChIInChI=1S/C13H23NO3/c1-4-14(10-15)13(11(16)17)7-5-6-12(2,3)8-9-13/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyCYDOXZFECMBRRI-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.28
Rot. Bonds4

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

1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid (PubChem CID 65085716) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
PubChem CID65085716
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
SMILESCCN(C=O)C1(C(=O)O)CCCC(C)(C)CC1
InChIInChI=1S/C13H23NO3/c1-4-14(10-15)13(11(16)17)7-5-6-12(2,3)8-9-13/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyCYDOXZFECMBRRI-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.28
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-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
CID 65085718
1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
CID 65085666
1-[formyl(propyl)amino]cyclopropane-1-carboxylic acid
CID 103439535
1-[ethyl(formyl)amino]-3-methylcyclopentane-1-carboxylic acid
CID 64513811
1-[ethyl(formyl)amino]-4-phenylcyclohexane-1-carboxylic acid
CID 63688884
1-(diethylamino)-3,3-dimethylcyclopentane-1-carboxylic acid
CID 80699020
1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid
CID 65076167
2-[ethyl(formyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 55231808
1-(diethylamino)cyclododecane-1-carboxylic acid
CID 43803612
1-(diethylamino)cycloheptane-1-carboxylic acid
CID 43803613
1-[cyclopropyl(ethyl)amino]cyclopentane-1-carboxylic acid
CID 82238498
1-[ethyl(formyl)amino]-2-methylsulfonylcyclopentane-1-carboxylic acid
CID 65045194

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid?
The IUPAC name of 1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid (CID 65085716) is 1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid is CCN(C=O)C1(C(=O)O)CCCC(C)(C)CC1.
What is the InChIKey of 1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid?
The InChIKey is CYDOXZFECMBRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-14(10-15)13(11(16)17)7-5-6-12(2,3)8-9-13/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid?
1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 65085716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).