methyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate

C12H19NO3 — CID 135054108

IUPACmethyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate
SMILESCOC(=O)[C@H](CC1=CCCCC1)NC(C)=O
InChIInChI=1S/C12H19NO3/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10/h6,11H,3-5,7-8H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyMWTGNHCJLRPMOZ-NSHDSACASA-N
MW225.29 g/mol
LogP1.55
Rot. Bonds4

About methyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate

methyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate (PubChem CID 135054108) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate
PubChem CID135054108
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate
SMILESCOC(=O)[C@H](CC1=CCCCC1)NC(C)=O
InChIInChI=1S/C12H19NO3/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10/h6,11H,3-5,7-8H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyMWTGNHCJLRPMOZ-NSHDSACASA-N
XLogP1.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate (CID 135054108) is methyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate is COC(=O)[C@H](CC1=CCCCC1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate?
The InChIKey is MWTGNHCJLRPMOZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10/h6,11H,3-5,7-8H2,1-2H3,(H,13,14)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate?
methyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate has a molecular weight of 225.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(cyclohexen-1-yl)propanoate is sourced from PubChem (CID 135054108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).