methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate

C13H21NO3 — CID 10705161

IUPACmethyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CC1C=CCC1)C(C)C
InChIInChI=1S/C13H21NO3/c1-9(2)12(13(16)17-3)14-11(15)8-10-6-4-5-7-10/h4,6,9-10,12H,5,7-8H2,1-3H3,(H,14,15)/t10?,12-/m0/s1
InChIKeyRXZGNSAGZCUWBK-KFJBMODSSA-N
MW239.31 g/mol
LogP1.66
Rot. Bonds5

About methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate

methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate (PubChem CID 10705161) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate
PubChem CID10705161
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CC1C=CCC1)C(C)C
InChIInChI=1S/C13H21NO3/c1-9(2)12(13(16)17-3)14-11(15)8-10-6-4-5-7-10/h4,6,9-10,12H,5,7-8H2,1-3H3,(H,14,15)/t10?,12-/m0/s1
InChIKeyRXZGNSAGZCUWBK-KFJBMODSSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.66
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-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate (CID 10705161) is methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)CC1C=CCC1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate?
The InChIKey is RXZGNSAGZCUWBK-KFJBMODSSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(2)12(13(16)17-3)14-11(15)8-10-6-4-5-7-10/h4,6,9-10,12H,5,7-8H2,1-3H3,(H,14,15)/t10?,12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate has a molecular weight of 239.31 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoate is sourced from PubChem (CID 10705161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).