phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C19H19NO3 — CID 8765157

IUPACphenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(CN2C[C@@H](C(=O)Oc3ccccc3)CC2=O)cc1
InChIInChI=1S/C19H19NO3/c1-14-7-9-15(10-8-14)12-20-13-16(11-18(20)21)19(22)23-17-5-3-2-4-6-17/h2-10,16H,11-13H2,1H3/t16-/m0/s1
InChIKeyMPQZYYDHFYVZQR-INIZCTEOSA-N
MW309.37 g/mol
LogP2.95
Rot. Bonds4

About phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 8765157) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namephenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID8765157
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namephenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(CN2C[C@@H](C(=O)Oc3ccccc3)CC2=O)cc1
InChIInChI=1S/C19H19NO3/c1-14-7-9-15(10-8-14)12-20-13-16(11-18(20)21)19(22)23-17-5-3-2-4-6-17/h2-10,16H,11-13H2,1H3/t16-/m0/s1
InChIKeyMPQZYYDHFYVZQR-INIZCTEOSA-N
XLogP2.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 42997190
(3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9056820
N-methoxymethanamine;methyl 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 123682959
(4-methoxyphenyl)methyl 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 24818198
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914
phenyl (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8765226
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404466
1-[(4-methylphenyl)methyl]-5-oxo-N-[2-(phenoxymethyl)phenyl]pyrrolidine-3-carboxamide
CID 167901703
1-[(4-methylphenyl)methyl]-5-oxo-N-phenyl-N-propan-2-ylpyrrolidine-3-carboxamide
CID 55921246
1-[(4-methylphenyl)methyl]-4-phenylpyrrolidin-2-one
CID 155799488
(4-ethylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1218876
(4R)-1-[(4-methylphenyl)methyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7892722

Frequently Asked Questions

What is the IUPAC name of phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 8765157) is phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(CN2C[C@@H](C(=O)Oc3ccccc3)CC2=O)cc1.
What is the InChIKey of phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MPQZYYDHFYVZQR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19NO3/c1-14-7-9-15(10-8-14)12-20-13-16(11-18(20)21)19(22)23-17-5-3-2-4-6-17/h2-10,16H,11-13H2,1H3/t16-/m0/s1.
What are the key properties of phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8765157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).