4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid

C14H25NO3 — CID 65094924

IUPAC4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid
SMILESCN(C=O)C1(C(=O)O)CCCC(C(C)(C)C)CC1
InChIInChI=1S/C14H25NO3/c1-13(2,3)11-6-5-8-14(9-7-11,12(17)18)15(4)10-16/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyZPVYWIOACIUXMN-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.52
Rot. Bonds3

About 4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid

4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 65094924) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid
PubChem CID65094924
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid
SMILESCN(C=O)C1(C(=O)O)CCCC(C(C)(C)C)CC1
InChIInChI=1S/C14H25NO3/c1-13(2,3)11-6-5-8-14(9-7-11,12(17)18)15(4)10-16/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyZPVYWIOACIUXMN-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.52
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

4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid
CID 65094977
1-[formyl(methyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
CID 65085718
1-[formyl(methyl)amino]-3-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 107429324
4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid
CID 65095145
2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid
CID 65094580
1-anilino-4-tert-butylcycloheptane-1-carboxylic acid
CID 65095079
4-tert-butyl-1-cyclopropylcyclohexane-1-carbaldehyde
CID 130647229
acetic acid;tert-butylcyclohexane
CID 69013500
4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
CID 79131613
2-[4-tert-butyl-1-(dimethylamino)cyclohexyl]acetic acid
CID 64526394
1-[acetyl(methyl)amino]-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64753895
4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid
CID 57101491

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid (CID 65094924) is 4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid is CN(C=O)C1(C(=O)O)CCCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is ZPVYWIOACIUXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-13(2,3)11-6-5-8-14(9-7-11,12(17)18)15(4)10-16/h10-11H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid?
4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 65094924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).