N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide

C20H21ClN4O4 — CID 508729

IUPACN-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H21ClN4O4/c21-16-6-4-14(5-7-16)12-24-9-8-17(13-24)23-19(26)11-22-20(27)15-2-1-3-18(10-15)25(28)29/h1-7,10,17H,8-9,11-13H2,(H,22,27)(H,23,26)/t17-/m1/s1
InChIKeyLHKSOGKNOXWLED-QGZVFWFLSA-N
MW416.87 g/mol
LogP2.37
Rot. Bonds7

About N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 508729) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID508729
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC NameN-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H21ClN4O4/c21-16-6-4-14(5-7-16)12-24-9-8-17(13-24)23-19(26)11-22-20(27)15-2-1-3-18(10-15)25(28)29/h1-7,10,17H,8-9,11-13H2,(H,22,27)(H,23,26)/t17-/m1/s1
InChIKeyLHKSOGKNOXWLED-QGZVFWFLSA-N
XLogP2.37
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.37
H-Bond Donors ≤ 52
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

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4-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-hydroxybenzamide
CID 57524665
4-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-hydroxybenzamide
CID 57524666
4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-hydroxybenzamide
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2-chloro-N-cyclohexyl-5-nitrobenzamide
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2-chloro-N-(4-chlorobenzyl)-5-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 508729) is N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is LHKSOGKNOXWLED-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c21-16-6-4-14(5-7-16)12-24-9-8-17(13-24)23-19(26)11-22-20(27)15-2-1-3-18(10-15)25(28)29/h1-7,10,17H,8-9,11-13H2,(H,22,27)(H,23,26)/t17-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 416.87 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 508729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).