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

C14H25NO3 — CID 65085666

IUPAC1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
SMILESCC(C)N(C=O)C1(C(=O)O)CCCC(C)(C)CC1
InChIInChI=1S/C14H25NO3/c1-11(2)15(10-16)14(12(17)18)7-5-6-13(3,4)8-9-14/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyOOKNMUYIPPWTCA-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.67
Rot. Bonds4

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

1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid (PubChem CID 65085666) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
PubChem CID65085666
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
SMILESCC(C)N(C=O)C1(C(=O)O)CCCC(C)(C)CC1
InChIInChI=1S/C14H25NO3/c1-11(2)15(10-16)14(12(17)18)7-5-6-13(3,4)8-9-14/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyOOKNMUYIPPWTCA-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid?
The IUPAC name of 1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid (CID 65085666) is 1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid is CC(C)N(C=O)C1(C(=O)O)CCCC(C)(C)CC1.
What is the InChIKey of 1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid?
The InChIKey is OOKNMUYIPPWTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-11(2)15(10-16)14(12(17)18)7-5-6-13(3,4)8-9-14/h10-11H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid?
1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 65085666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).