3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione

C16H15ClN2O4 — CID 171137356

IUPAC3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
SMILESO=C(C=Cc1ccc(Cl)cc1)N1CC(CN2C(=O)COC2=O)C1
InChIInChI=1S/C16H15ClN2O4/c17-13-4-1-11(2-5-13)3-6-14(20)18-7-12(8-18)9-19-15(21)10-23-16(19)22/h1-6,12H,7-10H2
InChIKeyDBWQBVCUGMFFCP-UHFFFAOYSA-N
MW334.76 g/mol
LogP1.79
Rot. Bonds4

About 3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione

3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione (PubChem CID 171137356) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is 3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
PubChem CID171137356
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
SMILESO=C(C=Cc1ccc(Cl)cc1)N1CC(CN2C(=O)COC2=O)C1
InChIInChI=1S/C16H15ClN2O4/c17-13-4-1-11(2-5-13)3-6-14(20)18-7-12(8-18)9-19-15(21)10-23-16(19)22/h1-6,12H,7-10H2
InChIKeyDBWQBVCUGMFFCP-UHFFFAOYSA-N
XLogP1.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 51.79
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

1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100727854
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
3-[[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 122274782
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione
CID 121159450
3-[[1-(3-methylbenzoyl)azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 122274940
3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155174
N-[2-[3-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]azetidin-1-yl]-2-oxoethyl]benzamide
CID 122274905

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of 3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione (CID 171137356) is 3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione is O=C(C=Cc1ccc(Cl)cc1)N1CC(CN2C(=O)COC2=O)C1.
What is the InChIKey of 3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione?
The InChIKey is DBWQBVCUGMFFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c17-13-4-1-11(2-5-13)3-6-14(20)18-7-12(8-18)9-19-15(21)10-23-16(19)22/h1-6,12H,7-10H2.
What are the key properties of 3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione?
3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione has a molecular weight of 334.76 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 171137356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).