2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid

C16H29NO3 — CID 116537018

IUPAC2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid
SMILESCCC1CCC(CNC(=O)C(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C16H29NO3/c1-5-11-6-8-12(9-7-11)10-17-14(18)13(15(19)20)16(2,3)4/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeySAFJPMQLWSBDQC-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.07
Rot. Bonds5

About 2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid

2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 116537018) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid
PubChem CID116537018
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid
SMILESCCC1CCC(CNC(=O)C(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C16H29NO3/c1-5-11-6-8-12(9-7-11)10-17-14(18)13(15(19)20)16(2,3)4/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeySAFJPMQLWSBDQC-UHFFFAOYSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid
CID 116537103
(2S)-2-amino-N-[(4-ethylcyclohexyl)methyl]propanamide
CID 61149083
3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid
CID 116537477
2-chloro-N-[(4-ethylcyclohexyl)methyl]propanamide
CID 60971476
(2S)-2-amino-N-[(4-ethylcyclohexyl)methyl]pentanamide
CID 93389393
4-amino-N-[(4-ethylcyclohexyl)methyl]-2-methylbutanamide
CID 80543097
2-[(1-cyclopropylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoic acid
CID 114096791
2-amino-N-(cyclopropylmethyl)propanamide
CID 24690233
2-tert-butyl-N-(cyclobutylmethyl)-3,3-dimethylbutanamide
CID 146286386
2-amino-N-[(4-ethylcyclohexyl)methyl]-2-methylbutanamide
CID 79805944
2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116537513
3-[(4-ethylcyclohexyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623531

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid (CID 116537018) is 2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid is CCC1CCC(CNC(=O)C(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is SAFJPMQLWSBDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-11-6-8-12(9-7-11)10-17-14(18)13(15(19)20)16(2,3)4/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid?
2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 283.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116537018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).