methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate

C14H23NO3 — CID 10800873

IUPACmethyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CC1C=CCC1
InChIInChI=1S/C14H23NO3/c1-10(2)8-12(14(17)18-3)15-13(16)9-11-6-4-5-7-11/h4,6,10-12H,5,7-9H2,1-3H3,(H,15,16)/t11?,12-/m0/s1
InChIKeyCARGXBUWQVLGFT-KIYNQFGBSA-N
MW253.34 g/mol
LogP2.05
Rot. Bonds6

About methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate

methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate (PubChem CID 10800873) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate
PubChem CID10800873
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CC1C=CCC1
InChIInChI=1S/C14H23NO3/c1-10(2)8-12(14(17)18-3)15-13(16)9-11-6-4-5-7-11/h4,6,10-12H,5,7-9H2,1-3H3,(H,15,16)/t11?,12-/m0/s1
InChIKeyCARGXBUWQVLGFT-KIYNQFGBSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate (CID 10800873) is methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CC1C=CCC1.
What is the InChIKey of methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate?
The InChIKey is CARGXBUWQVLGFT-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(2)8-12(14(17)18-3)15-13(16)9-11-6-4-5-7-11/h4,6,10-12H,5,7-9H2,1-3H3,(H,15,16)/t11?,12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoate has a molecular weight of 253.34 g/mol, XLogP of 2.05, 6 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]-4-methylpentanoate is sourced from PubChem (CID 10800873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).