(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one

C22H24N2O4 — CID 154598200

IUPAC(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@@H](CC3CC3)[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H24N2O4/c1-28-18-11-9-16(10-12-18)14-23-20(17-5-3-2-4-6-17)21(24(26)27)19(22(23)25)13-15-7-8-15/h2-6,9-12,15,19-21H,7-8,13-14H2,1H3/t19-,20+,21-/m0/s1
InChIKeyVOIHAWVDWRTUTA-HBMCJLEFSA-N
MW380.44 g/mol
LogP3.84
Rot. Bonds7

About (3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one

(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one (PubChem CID 154598200) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one
PubChem CID154598200
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@@H](CC3CC3)[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H24N2O4/c1-28-18-11-9-16(10-12-18)14-23-20(17-5-3-2-4-6-17)21(24(26)27)19(22(23)25)13-15-7-8-15/h2-6,9-12,15,19-21H,7-8,13-14H2,1H3/t19-,20+,21-/m0/s1
InChIKeyVOIHAWVDWRTUTA-HBMCJLEFSA-N
XLogP3.84
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one
CID 154983171
(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 10664533
bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride
CID 161465896
5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one
CID 122621996
(5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one
CID 102479873
(3S,4S,5S)-5-(5-chlorothiophen-2-yl)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-nitropyrrolidin-2-one
CID 154598276
(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one
CID 127032375
(5R,6S)-1,3,5-tribenzyl-6-(4-methoxyphenyl)-1,3-diazinane-2,4-dione
CID 166443703
(1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
CID 46237312
(5S,6R)-6-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 11235798
ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate
CID 132533004

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one?
The IUPAC name of (3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one (CID 154598200) is (3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one?
The canonical SMILES for (3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one is COc1ccc(CN2C(=O)[C@@H](CC3CC3)[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one?
The InChIKey is VOIHAWVDWRTUTA-HBMCJLEFSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-28-18-11-9-16(10-12-18)14-23-20(17-5-3-2-4-6-17)21(24(26)27)19(22(23)25)13-15-7-8-15/h2-6,9-12,15,19-21H,7-8,13-14H2,1H3/t19-,20+,21-/m0/s1.
What are the key properties of (3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one?
(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one has a molecular weight of 380.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 154598200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).