4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid

C17H31NO3 — CID 122031836

IUPAC4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCOC1CC(NC2CCC(C(=O)O)CC2)C1(C)C
InChIInChI=1S/C17H31NO3/c1-4-5-10-21-15-11-14(17(15,2)3)18-13-8-6-12(7-9-13)16(19)20/h12-15,18H,4-11H2,1-3H3,(H,19,20)
InChIKeyVJKLCIKYFPBRIR-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.20
Rot. Bonds7

About 4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid

4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122031836) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid
PubChem CID122031836
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCOC1CC(NC2CCC(C(=O)O)CC2)C1(C)C
InChIInChI=1S/C17H31NO3/c1-4-5-10-21-15-11-14(17(15,2)3)18-13-8-6-12(7-9-13)16(19)20/h12-15,18H,4-11H2,1-3H3,(H,19,20)
InChIKeyVJKLCIKYFPBRIR-UHFFFAOYSA-N
XLogP3.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3S)-3-butoxy-N,2,2-trimethylcyclobutan-1-amine
CID 95757330
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]cyclohexan-1-ol
CID 64850719
2-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-2-methylpentanamide;hydrochloride
CID 119819292
(3S)-3-[[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]amino]-1-methylpyrrolidin-2-one
CID 129423806
(3S)-3-[[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]amino]-1-methylpyrrolidin-2-one
CID 129423805
(2R)-1-[(3-butoxy-2,2-dimethylcyclobutyl)amino]propan-2-ol
CID 103922183
N-(3-butoxy-2,2-dimethylcyclobutyl)piperidine-3-carboxamide;hydrochloride
CID 119343920
(2S)-2-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-3,3-dimethylbutanamide
CID 119819267
N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-ethylcyclohexan-1-amine
CID 64851352
3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine
CID 115906348
4-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)pentanamide
CID 120563993
(3S)-4-amino-N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylbutanamide
CID 100632174

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid (CID 122031836) is 4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid is CCCCOC1CC(NC2CCC(C(=O)O)CC2)C1(C)C.
What is the InChIKey of 4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is VJKLCIKYFPBRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-4-5-10-21-15-11-14(17(15,2)3)18-13-8-6-12(7-9-13)16(19)20/h12-15,18H,4-11H2,1-3H3,(H,19,20).
What are the key properties of 4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid?
4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122031836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).