(4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile

C17H20N2O — CID 171976218

IUPAC(4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile
SMILESC=CCC1(C#N)C(=O)N(C(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C17H20N2O/c1-5-11-17(12-18)14(13-9-7-6-8-10-13)19(15(17)20)16(2,3)4/h5-10,14H,1,11H2,2-4H3/t14-,17?/m0/s1
InChIKeyNVAYUQSLDBVTOT-MBIQTGHCSA-N
MW268.36 g/mol
LogP3.45
Rot. Bonds3

About (4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile

(4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile (PubChem CID 171976218) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile
PubChem CID171976218
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile
SMILESC=CCC1(C#N)C(=O)N(C(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C17H20N2O/c1-5-11-17(12-18)14(13-9-7-6-8-10-13)19(15(17)20)16(2,3)4/h5-10,14H,1,11H2,2-4H3/t14-,17?/m0/s1
InChIKeyNVAYUQSLDBVTOT-MBIQTGHCSA-N
XLogP3.45
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 164667919
(2R,3R)-2-methyl-1,3-diphenyl-2-prop-2-enylaziridine
CID 15531693
(3R,4S)-3-ethenyl-3-(2-hydroxypropan-2-yl)-1,4-diphenylazetidin-2-one
CID 101377404
ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate
CID 3351631
(3R,4S)-1-tert-butyl-3,4-diphenylazetidin-2-one
CID 135070728
tert-butyl (2R)-2-methyl-2-[(3R,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenyl-3-prop-2-enylazetidin-1-yl]pent-4-enoate
CID 134918770
(3R,8S,8aR)-8-ethyl-3-phenyl-6,6-bis(prop-2-enyl)-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11587882
(3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one
CID 164667926
(2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 102106518
methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate
CID 10687229
3-(hydroxymethyl)-1-methyl-3-prop-2-enylindol-2-one
CID 132572568
tert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane
CID 134984632

Frequently Asked Questions

What is the IUPAC name of (4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile?
The IUPAC name of (4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile (CID 171976218) is (4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile.
What is the SMILES notation for (4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile?
The canonical SMILES for (4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile is C=CCC1(C#N)C(=O)N(C(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of (4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile?
The InChIKey is NVAYUQSLDBVTOT-MBIQTGHCSA-N. The full InChI is InChI=1S/C17H20N2O/c1-5-11-17(12-18)14(13-9-7-6-8-10-13)19(15(17)20)16(2,3)4/h5-10,14H,1,11H2,2-4H3/t14-,17?/m0/s1.
What are the key properties of (4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile?
(4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile is sourced from PubChem (CID 171976218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).