[(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid

C14H13N3O3 — CID 70520136

IUPAC[(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid
SMILESCC=CN1C(=O)[C@H](NC(=O)O)[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C14H13N3O3/c1-2-7-17-12(11(13(17)18)16-14(19)20)10-5-3-9(8-15)4-6-10/h2-7,11-12,16H,1H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyGGCSOZMMYQKZHH-NEPJUHHUSA-N
MW271.28 g/mol
LogP1.61
Rot. Bonds3

About [(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid

[(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid (PubChem CID 70520136) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is [(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid
PubChem CID70520136
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name[(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid
SMILESCC=CN1C(=O)[C@H](NC(=O)O)[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C14H13N3O3/c1-2-7-17-12(11(13(17)18)16-14(19)20)10-5-3-9(8-15)4-6-10/h2-7,11-12,16H,1H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyGGCSOZMMYQKZHH-NEPJUHHUSA-N
XLogP1.61
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile
CID 54101496
(5R,6S)-3-(4-cyanophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70436721
methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate
CID 11448333
4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile
CID 53375337
4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18614421
4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 100883825
4-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 27819882
2-[2,3-bis(4-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile
CID 144688360
4-[2-hydroxy-4-oxo-1-(1-phenylethyl)azetidin-3-yl]benzonitrile
CID 21219514
(2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
CID 95300167
4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile
CID 7075744
4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile
CID 10617408

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid?
The IUPAC name of [(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid (CID 70520136) is [(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid is CC=CN1C(=O)[C@H](NC(=O)O)[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of [(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid?
The InChIKey is GGCSOZMMYQKZHH-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-2-7-17-12(11(13(17)18)16-14(19)20)10-5-3-9(8-15)4-6-10/h2-7,11-12,16H,1H3,(H,19,20)/t11-,12+/m1/s1.
What are the key properties of [(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid?
[(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid has a molecular weight of 271.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid is sourced from PubChem (CID 70520136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).