(2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

C18H26N4O3 — CID 95762740

IUPAC(2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC[C@H]1CN1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H26N4O3/c1-14(15-6-4-7-16(12-15)22(24)25)19-18(23)21-11-5-8-17(21)13-20-9-2-3-10-20/h4,6-7,12,14,17H,2-3,5,8-11,13H2,1H3,(H,19,23)/t14-,17+/m1/s1
InChIKeyGKGNYMLIFJLCDY-PBHICJAKSA-N
MW346.43 g/mol
LogP2.93
Rot. Bonds5

About (2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

(2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 95762740) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID95762740
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC[C@H]1CN1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H26N4O3/c1-14(15-6-4-7-16(12-15)22(24)25)19-18(23)21-11-5-8-17(21)13-20-9-2-3-10-20/h4,6-7,12,14,17H,2-3,5,8-11,13H2,1H3,(H,19,23)/t14-,17+/m1/s1
InChIKeyGKGNYMLIFJLCDY-PBHICJAKSA-N
XLogP2.93
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
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'}

Analyze (2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95278566
N-[1-(furan-2-yl)ethyl]-2-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 86892938
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592253
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592035
(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide
CID 52502579
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 154774978
N-[2-[1-(3-nitrophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115574213
1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea
CID 86778967
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
N-[1-(3-nitrophenyl)ethyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119719663
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (CID 95762740) is (2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is C[C@@H](NC(=O)N1CCC[C@H]1CN1CCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is GKGNYMLIFJLCDY-PBHICJAKSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-14(15-6-4-7-16(12-15)22(24)25)19-18(23)21-11-5-8-17(21)13-20-9-2-3-10-20/h4,6-7,12,14,17H,2-3,5,8-11,13H2,1H3,(H,19,23)/t14-,17+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
(2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 95762740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).