(3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one

C13H16N2O3 — CID 102274506

IUPAC(3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one
SMILESCC(C)N1C(=O)[C@@H](C)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O3/c1-8(2)14-12(9(3)13(14)16)10-4-6-11(7-5-10)15(17)18/h4-9,12H,1-3H3/t9-,12+/m0/s1
InChIKeySBGKDESLBZATKZ-JOYOIKCWSA-N
MW248.28 g/mol
LogP2.52
Rot. Bonds3

About (3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one

(3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one (PubChem CID 102274506) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one
PubChem CID102274506
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one
SMILESCC(C)N1C(=O)[C@@H](C)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O3/c1-8(2)14-12(9(3)13(14)16)10-4-6-11(7-5-10)15(17)18/h4-9,12H,1-3H3/t9-,12+/m0/s1
InChIKeySBGKDESLBZATKZ-JOYOIKCWSA-N
XLogP2.52
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-propan-2-ylazetidin-2-one
CID 101417373
(3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one
CID 102184228
(4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 1256236
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
(2S,3S,5S,6R)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409597
(2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409601
(2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 98538079
(2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one
CID 53375340
1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene
CID 914874
3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one
CID 114983567
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
(3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one
CID 13045168

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one?
The IUPAC name of (3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one (CID 102274506) is (3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one.
What is the SMILES notation for (3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one?
The canonical SMILES for (3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one is CC(C)N1C(=O)[C@@H](C)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one?
The InChIKey is SBGKDESLBZATKZ-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(2)14-12(9(3)13(14)16)10-4-6-11(7-5-10)15(17)18/h4-9,12H,1-3H3/t9-,12+/m0/s1.
What are the key properties of (3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one?
(3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one has a molecular weight of 248.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one is sourced from PubChem (CID 102274506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).