3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide

C15H18N4O5 — CID 154771654

IUPAC3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide
SMILESCCOc1cc(NC(=O)N2CCC(O)(CC#N)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O5/c1-2-24-13-9-11(3-4-12(13)19(22)23)17-14(20)18-8-6-15(21,10-18)5-7-16/h3-4,9,21H,2,5-6,8,10H2,1H3,(H,17,20)
InChIKeyDLDVUYKKZQTBRM-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.88
Rot. Bonds5

About 3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide

3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 154771654) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide
PubChem CID154771654
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide
SMILESCCOc1cc(NC(=O)N2CCC(O)(CC#N)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O5/c1-2-24-13-9-11(3-4-12(13)19(22)23)17-14(20)18-8-6-15(21,10-18)5-7-16/h3-4,9,21H,2,5-6,8,10H2,1H3,(H,17,20)
InChIKeyDLDVUYKKZQTBRM-UHFFFAOYSA-N
XLogP1.88
TPSA128.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-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

2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497750
N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 126834831
2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 115669367
1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076607
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate
CID 168567466
3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline
CID 80527892
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
N-(3-cyano-4-ethoxyphenyl)-2-(2-methoxyethyl)morpholine-4-carboxamide
CID 118769323
N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline
CID 99815952
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of 3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide (CID 154771654) is 3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for 3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide is CCOc1cc(NC(=O)N2CCC(O)(CC#N)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is DLDVUYKKZQTBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-2-24-13-9-11(3-4-12(13)19(22)23)17-14(20)18-8-6-15(21,10-18)5-7-16/h3-4,9,21H,2,5-6,8,10H2,1H3,(H,17,20).
What are the key properties of 3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide?
3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 334.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 154771654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).