(3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate

C14H16NO3- — CID 6936682

IUPAC(3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate
SMILESCC(C)c1ccc(N2C[C@@H](C(=O)[O-])CC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-9(2)10-3-5-12(6-4-10)15-8-11(14(17)18)7-13(15)16/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)/p-1/t11-/m0/s1
InChIKeyDIVQVOIDVFIFAP-NSHDSACASA-M
MW246.29 g/mol
LogP0.91
Rot. Bonds3

About (3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate

(3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate (PubChem CID 6936682) has the molecular formula C14H16NO3- and a molecular weight of 246.29 g/mol. Its IUPAC name is (3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate
PubChem CID6936682
Molecular FormulaC14H16NO3-
Molecular Weight246.29 g/mol
Exact Mass246.11
IUPAC Name(3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate
SMILESCC(C)c1ccc(N2C[C@@H](C(=O)[O-])CC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-9(2)10-3-5-12(6-4-10)15-8-11(14(17)18)7-13(15)16/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)/p-1/t11-/m0/s1
InChIKeyDIVQVOIDVFIFAP-NSHDSACASA-M
XLogP0.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-5-oxo-N-propan-2-yl-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46705245
(3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2376773
(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6935573
(3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6922046
(3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 93018332
(3R)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 93018331
(3R)-N-(4-methylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 40977067
N-(4-methylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 17201834
1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708079
4-(4-phenylpiperazine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 113186685
(3S)-N-(2-ethylsulfonylethyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 97156120
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 42881988

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of (3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate (CID 6936682) is (3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for (3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for (3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate is CC(C)c1ccc(N2C[C@@H](C(=O)[O-])CC2=O)cc1.
What is the InChIKey of (3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is DIVQVOIDVFIFAP-NSHDSACASA-M. The full InChI is InChI=1S/C14H17NO3/c1-9(2)10-3-5-12(6-4-10)15-8-11(14(17)18)7-13(15)16/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)/p-1/t11-/m0/s1.
What are the key properties of (3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate?
(3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 246.29 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 6936682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).