N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide

C18H17N3O5 — CID 7548187

IUPACN-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide
SMILESCOc1cccc(N2C[C@@H](NC(=O)c3ccccc3[N+](=O)[O-])CC2=O)c1
InChIInChI=1S/C18H17N3O5/c1-26-14-6-4-5-13(10-14)20-11-12(9-17(20)22)19-18(23)15-7-2-3-8-16(15)21(24)25/h2-8,10,12H,9,11H2,1H3,(H,19,23)/t12-/m0/s1
InChIKeySFTYEYILPPEDMI-LBPRGKRZSA-N
MW355.35 g/mol
LogP2.14
Rot. Bonds5

About N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide

N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide (PubChem CID 7548187) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide
PubChem CID7548187
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC NameN-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide
SMILESCOc1cccc(N2C[C@@H](NC(=O)c3ccccc3[N+](=O)[O-])CC2=O)c1
InChIInChI=1S/C18H17N3O5/c1-26-14-6-4-5-13(10-14)20-11-12(9-17(20)22)19-18(23)15-7-2-3-8-16(15)21(24)25/h2-8,10,12H,9,11H2,1H3,(H,19,23)/t12-/m0/s1
InChIKeySFTYEYILPPEDMI-LBPRGKRZSA-N
XLogP2.14
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-nitrobenzamide
CID 16822184
2-nitro-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]benzamide
CID 7254959
2-methoxy-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548070
N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
CID 7548189
4-methoxy-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548080
[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969807
4-chloro-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 16822178
(Z)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 7255208
(Z)-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16822197
1-tert-butyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544056
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43970943
3,4,5-trimethoxy-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43970933

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide?
The IUPAC name of N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide (CID 7548187) is N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide?
The canonical SMILES for N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide is COc1cccc(N2C[C@@H](NC(=O)c3ccccc3[N+](=O)[O-])CC2=O)c1.
What is the InChIKey of N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide?
The InChIKey is SFTYEYILPPEDMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-26-14-6-4-5-13(10-14)20-11-12(9-17(20)22)19-18(23)15-7-2-3-8-16(15)21(24)25/h2-8,10,12H,9,11H2,1H3,(H,19,23)/t12-/m0/s1.
What are the key properties of N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide?
N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide has a molecular weight of 355.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-nitrobenzamide is sourced from PubChem (CID 7548187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).