3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione

C16H15ClN2O4 — CID 100727854

IUPAC3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CC[C@H](N2C(=O)COC2=O)C1
InChIInChI=1S/C16H15ClN2O4/c17-12-4-1-11(2-5-12)3-6-14(20)18-8-7-13(9-18)19-15(21)10-23-16(19)22/h1-6,13H,7-10H2/b6-3+/t13-/m0/s1
InChIKeyNEXNDLDSJPUYQM-YIALFULDSA-N
MW334.76 g/mol
LogP1.93
Rot. Bonds3

About 3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione

3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione (PubChem CID 100727854) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is 3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
PubChem CID100727854
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CC[C@H](N2C(=O)COC2=O)C1
InChIInChI=1S/C16H15ClN2O4/c17-12-4-1-11(2-5-12)3-6-14(20)18-8-7-13(9-18)19-15(21)10-23-16(19)22/h1-6,13H,7-10H2/b6-3+/t13-/m0/s1
InChIKeyNEXNDLDSJPUYQM-YIALFULDSA-N
XLogP1.93
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 117054364
3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 171137356
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione
CID 121159450
3-[(3S)-1-[2-(4-bromophenyl)acetyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100727878
3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one
CID 90917935
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
3-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 91814941
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155174
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
3-[1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 171139182

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of 3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione (CID 100727854) is 3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione is O=C(/C=C/c1ccc(Cl)cc1)N1CC[C@H](N2C(=O)COC2=O)C1.
What is the InChIKey of 3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione?
The InChIKey is NEXNDLDSJPUYQM-YIALFULDSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c17-12-4-1-11(2-5-12)3-6-14(20)18-8-7-13(9-18)19-15(21)10-23-16(19)22/h1-6,13H,7-10H2/b6-3+/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione?
3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione has a molecular weight of 334.76 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 100727854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).