3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid

C12H21NO3 — CID 116537477

IUPAC3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid
SMILESCC1CC1CNC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-7-5-8(7)6-13-10(14)9(11(15)16)12(2,3)4/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyVRDJTUVGATWPDD-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.51
Rot. Bonds4

About 3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid

3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid (PubChem CID 116537477) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid
PubChem CID116537477
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid
SMILESCC1CC1CNC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-7-5-8(7)6-13-10(14)9(11(15)16)12(2,3)4/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyVRDJTUVGATWPDD-UHFFFAOYSA-N
XLogP1.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.51
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

2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid
CID 116537018
3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid
CID 116537193
3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid
CID 116537103
2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116537513
2-methyl-2-[(2-methylcyclopropyl)methylcarbamoylamino]propanoic acid
CID 103995921
2-[(1-cyclopropylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoic acid
CID 114096791
3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid
CID 114550582
(2-methylcyclopropyl)methylurea
CID 115582645
2-amino-3-methyl-N-[(2-methylcyclopropyl)methyl]pentanamide
CID 115738399
2-hydroxy-N-[(2-methylcyclopropyl)methyl]acetamide
CID 126990825
2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
CID 114101634
2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116536707

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid (CID 116537477) is 3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid is CC1CC1CNC(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid?
The InChIKey is VRDJTUVGATWPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-7-5-8(7)6-13-10(14)9(11(15)16)12(2,3)4/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid?
3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid is sourced from PubChem (CID 116537477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).