methyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate

C11H19NO3 — CID 12038573

IUPACmethyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate
SMILESCCCCC[C@H]1NC(=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C11H19NO3/c1-3-4-5-6-9-8(11(14)15-2)7-10(13)12-9/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+/m0/s1
InChIKeyUAQZGGUDPKNALM-DTWKUNHWSA-N
MW213.28 g/mol
LogP1.24
Rot. Bonds5

About methyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate

methyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate (PubChem CID 12038573) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate
PubChem CID12038573
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate
SMILESCCCCC[C@H]1NC(=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C11H19NO3/c1-3-4-5-6-9-8(11(14)15-2)7-10(13)12-9/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+/m0/s1
InChIKeyUAQZGGUDPKNALM-DTWKUNHWSA-N
XLogP1.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(5-oxopyrrolidin-2-yl)propanoate
CID 70510384
N-(sec-butyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 2921847
Methyl 3-oxo-2-azaspiro[4.5]decane-4-carboxylate
CID 14871258
Methyl 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]cycloheptane-1-carboxylate
CID 86799861
methyl 2-[(4R)-4-fluoro-3-methoxypentyl]-5-oxopyrrolidine-3-carboxylate
CID 173998772
ethyl (4R)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
CID 137349085
Dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate
CID 11219528
methyl (2S,3S)-2-(3-methoxy-3-oxopropyl)pyrrolidine-3-carboxylate
CID 11769862
methyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate
CID 122375869
methyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate
CID 134974486
Ethyl 6-(2-methyl-5-oxopyrrolidin-3-yl)hexanoate
CID 145705649
Ethyl 2-(4-methyl-5-oxo-4-propan-2-ylpyrrolidin-2-yl)acetate
CID 176436227

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate (CID 12038573) is methyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate is CCCCC[C@H]1NC(=O)C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate?
The InChIKey is UAQZGGUDPKNALM-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-4-5-6-9-8(11(14)15-2)7-10(13)12-9/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+/m0/s1.
What are the key properties of methyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate?
methyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate is sourced from PubChem (CID 12038573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).