methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C14H17NO3 — CID 42127453

IUPACmethyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C14H17NO3/c1-10-3-5-11(6-4-10)9-15-12(14(17)18-2)7-8-13(15)16/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyPNTBCXNPBFYSEG-LBPRGKRZSA-N
MW247.29 g/mol
LogP1.66
Rot. Bonds3

About methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 42127453) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID42127453
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C14H17NO3/c1-10-3-5-11(6-4-10)9-15-12(14(17)18-2)7-8-13(15)16/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyPNTBCXNPBFYSEG-LBPRGKRZSA-N
XLogP1.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 42127453) is methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1Cc1ccc(C)cc1.
What is the InChIKey of methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is PNTBCXNPBFYSEG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-3-5-11(6-4-10)9-15-12(14(17)18-2)7-8-13(15)16/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 42127453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).