3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid

C11H17NO3 — CID 154872471

IUPAC3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N[C@H]1CC=CCC1
InChIInChI=1S/C11H17NO3/c1-11(2,10(14)15)9(13)12-8-6-4-3-5-7-8/h3-4,8H,5-7H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyAGMHFZOLNOBPPJ-QMMMGPOBSA-N
MW211.26 g/mol
LogP1.32
Rot. Bonds3

About 3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid

3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 154872471) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID154872471
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N[C@H]1CC=CCC1
InChIInChI=1S/C11H17NO3/c1-11(2,10(14)15)9(13)12-8-6-4-3-5-7-8/h3-4,8H,5-7H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyAGMHFZOLNOBPPJ-QMMMGPOBSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-(oxan-4-ylamino)-3-oxopropanoic acid
CID 82821366
(1R,2S)-1-N-[(1R)-cyclohex-3-en-1-yl]-2-N-[(1S)-cyclohex-3-en-1-yl]cyclohex-4-ene-1,2-dicarboxamide
CID 97326490
(2R)-2-amino-N-cyclohex-3-en-1-ylpropanamide
CID 79013984
1-cyclohex-3-en-1-yl-3-cyclopentylurea
CID 115640218
N-cyclohex-3-en-1-ylbut-2-ynamide
CID 130621125
2-(cyclohex-3-en-1-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120976203
1-[(1S)-cyclohex-3-en-1-yl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
CID 97326679
methyl 5-[[(1S)-cyclohex-3-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoate
CID 99820371
propan-2-yl N-cyclohex-3-en-1-ylcarbamate
CID 116656490
N-methylcyclohex-3-en-1-amine
CID 12702515
2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid
CID 165476044
1-cyclohex-3-en-1-yl-3-(2-hydroxy-2-propylpentyl)urea
CID 111438902

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid (CID 154872471) is 3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)N[C@H]1CC=CCC1.
What is the InChIKey of 3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is AGMHFZOLNOBPPJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2,10(14)15)9(13)12-8-6-4-3-5-7-8/h3-4,8H,5-7H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of 3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 154872471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).