(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide

C18H26N4O4 — CID 52502579

IUPAC(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide
SMILESC[C@@H]1CN(C[C@@H]2CCCN2C(=O)Nc2cccc([N+](=O)[O-])c2)C[C@@H](C)O1
InChIInChI=1S/C18H26N4O4/c1-13-10-20(11-14(2)26-13)12-17-7-4-8-21(17)18(23)19-15-5-3-6-16(9-15)22(24)25/h3,5-6,9,13-14,17H,4,7-8,10-12H2,1-2H3,(H,19,23)/t13-,14-,17+/m1/s1
InChIKeyHPGJFSQSGOEBLG-CPUCHLNUSA-N
MW362.43 g/mol
LogP2.70
Rot. Bonds4

About (2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide

(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide (PubChem CID 52502579) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide
PubChem CID52502579
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide
SMILESC[C@@H]1CN(C[C@@H]2CCCN2C(=O)Nc2cccc([N+](=O)[O-])c2)C[C@@H](C)O1
InChIInChI=1S/C18H26N4O4/c1-13-10-20(11-14(2)26-13)12-17-7-4-8-21(17)18(23)19-15-5-3-6-16(9-15)22(24)25/h3,5-6,9,13-14,17H,4,7-8,10-12H2,1-2H3,(H,19,23)/t13-,14-,17+/m1/s1
InChIKeyHPGJFSQSGOEBLG-CPUCHLNUSA-N
XLogP2.70
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.70
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

(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-phenylpyrrolidine-1-carboxamide
CID 100841076
2-(3-hydroxypropyl)-N-(3-nitrophenyl)pyrrolidine-1-carboxamide
CID 62468286
(2R)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 97257335
(2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 97257336
2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 47075835
(2R)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(1-ethylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 94783876
N-(3-nitrophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 24626868
(2R)-1-[(3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 29286120
(2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95762740
2-N-cyclopropyl-1-N-(3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 78877015
(2S)-N-(3-acetamidophenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 125155789
N-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methanesulfonamide
CID 47800118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide (CID 52502579) is (2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide is C[C@@H]1CN(C[C@@H]2CCCN2C(=O)Nc2cccc([N+](=O)[O-])c2)C[C@@H](C)O1.
What is the InChIKey of (2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide?
The InChIKey is HPGJFSQSGOEBLG-CPUCHLNUSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-13-10-20(11-14(2)26-13)12-17-7-4-8-21(17)18(23)19-15-5-3-6-16(9-15)22(24)25/h3,5-6,9,13-14,17H,4,7-8,10-12H2,1-2H3,(H,19,23)/t13-,14-,17+/m1/s1.
What are the key properties of (2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide?
(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 52502579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).