(2S)-2-amino-3-(cyclohexen-1-yl)propanoate

C9H14NO2- — CID 153456167

IUPAC(2S)-2-amino-3-(cyclohexen-1-yl)propanoate
SMILESN[C@@H](CC1=CCCCC1)C(=O)[O-]
InChIInChI=1S/C9H15NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h4,8H,1-3,5-6,10H2,(H,11,12)/p-1/t8-/m0/s1
InChIKeyHENPBTOHCYVWAU-QMMMGPOBSA-M
MW168.22 g/mol
LogP-0.05
Rot. Bonds3

About (2S)-2-amino-3-(cyclohexen-1-yl)propanoate

(2S)-2-amino-3-(cyclohexen-1-yl)propanoate (PubChem CID 153456167) has the molecular formula C9H14NO2- and a molecular weight of 168.22 g/mol. Its IUPAC name is (2S)-2-amino-3-(cyclohexen-1-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-amino-3-(cyclohexen-1-yl)propanoate
PubChem CID153456167
Molecular FormulaC9H14NO2-
Molecular Weight168.22 g/mol
Exact Mass168.10
IUPAC Name(2S)-2-amino-3-(cyclohexen-1-yl)propanoate
SMILESN[C@@H](CC1=CCCCC1)C(=O)[O-]
InChIInChI=1S/C9H15NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h4,8H,1-3,5-6,10H2,(H,11,12)/p-1/t8-/m0/s1
InChIKeyHENPBTOHCYVWAU-QMMMGPOBSA-M
XLogP-0.05
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclohexen-1-yl)-2-methylpropanoic acid
CID 54053706
2-(cyclohexen-1-yl)-1-(cycloocten-1-yl)ethanamine
CID 106654410
(2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol
CID 13238455
2-amino-3-[2-(cyclohexen-1-yl)ethylamino]propanamide
CID 103247876
1-(cyclohexen-1-yl)-2-deuteriopropan-2-ol
CID 12622752
3,3-dichloro-1-(cyclohexen-1-yl)butan-2-amine
CID 91552603
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
methyl 2-(cyclohexen-1-yl)acetate
CID 11051874
1-(cycloocten-1-yl)-3-methylbutan-2-one
CID 147027331
2-(cyclopenten-1-ylmethylsulfanyl)acetamide
CID 146081497
4-(cyclohexen-1-yl)butanamide
CID 165359181
(2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one
CID 102380825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(cyclohexen-1-yl)propanoate?
The IUPAC name of (2S)-2-amino-3-(cyclohexen-1-yl)propanoate (CID 153456167) is (2S)-2-amino-3-(cyclohexen-1-yl)propanoate.
What is the SMILES notation for (2S)-2-amino-3-(cyclohexen-1-yl)propanoate?
The canonical SMILES for (2S)-2-amino-3-(cyclohexen-1-yl)propanoate is N[C@@H](CC1=CCCCC1)C(=O)[O-].
What is the InChIKey of (2S)-2-amino-3-(cyclohexen-1-yl)propanoate?
The InChIKey is HENPBTOHCYVWAU-QMMMGPOBSA-M. The full InChI is InChI=1S/C9H15NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h4,8H,1-3,5-6,10H2,(H,11,12)/p-1/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(cyclohexen-1-yl)propanoate?
(2S)-2-amino-3-(cyclohexen-1-yl)propanoate has a molecular weight of 168.22 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(cyclohexen-1-yl)propanoate is sourced from PubChem (CID 153456167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).