N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide

C15H21N3O4 — CID 95293738

IUPACN-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide
SMILESCOCCN1CC[C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H21N3O4/c1-22-9-8-17-7-6-12(11-17)10-16-15(19)13-2-4-14(5-3-13)18(20)21/h2-5,12H,6-11H2,1H3,(H,16,19)/t12-/m0/s1
InChIKeyMZBDBHOAMZISIO-LBPRGKRZSA-N
MW307.35 g/mol
LogP1.29
Rot. Bonds7

About N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide

N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide (PubChem CID 95293738) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide
PubChem CID95293738
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC NameN-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide
SMILESCOCCN1CC[C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H21N3O4/c1-22-9-8-17-7-6-12(11-17)10-16-15(19)13-2-4-14(5-3-13)18(20)21/h2-5,12H,6-11H2,1H3,(H,16,19)/t12-/m0/s1
InChIKeyMZBDBHOAMZISIO-LBPRGKRZSA-N
XLogP1.29
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.29
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'}

Analyze N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide 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

4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 95238744
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
CID 16895526
4-methoxy-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895498
4-bromo-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895556
5-chloro-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitrobenzamide
CID 95330193
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(1-methylimidazol-2-yl)benzamide
CID 126448828
1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 118060499
3-(cyclopropanecarbonylamino)-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 50982203
4-(1-ethylpyrazol-4-yl)-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 125445471
N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide
CID 106133527
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 95238690
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-methylpyridine-3-carboxamide
CID 71880041

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide (CID 95293738) is N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide is COCCN1CC[C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide?
The InChIKey is MZBDBHOAMZISIO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-22-9-8-17-7-6-12(11-17)10-16-15(19)13-2-4-14(5-3-13)18(20)21/h2-5,12H,6-11H2,1H3,(H,16,19)/t12-/m0/s1.
What are the key properties of N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide?
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide has a molecular weight of 307.35 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 95293738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).