(2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone

C15H19ClN2O4 — CID 125144520

IUPAC(2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone
SMILESCCOC[C@H]1CCN(C(=O)c2cc([N+](=O)[O-])c(C)cc2Cl)C1
InChIInChI=1S/C15H19ClN2O4/c1-3-22-9-11-4-5-17(8-11)15(19)12-7-14(18(20)21)10(2)6-13(12)16/h6-7,11H,3-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyYKJNDZCSEZCUKZ-NSHDSACASA-N
MW326.78 g/mol
LogP3.06
Rot. Bonds5

About (2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone

(2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 125144520) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is (2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID125144520
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name(2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone
SMILESCCOC[C@H]1CCN(C(=O)c2cc([N+](=O)[O-])c(C)cc2Cl)C1
InChIInChI=1S/C15H19ClN2O4/c1-3-22-9-11-4-5-17(8-11)15(19)12-7-14(18(20)21)10(2)6-13(12)16/h6-7,11H,3-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyYKJNDZCSEZCUKZ-NSHDSACASA-N
XLogP3.06
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.06
H-Bond Donors ≤ 50
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 (2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone 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

3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide
CID 75376309
(2-chlorophenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110602773
(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 115667738
(5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 99801887
3-(ethoxymethyl)pyrrolidine-1-carbonyl chloride
CID 165496688
(2-chloro-4,5-dimethylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 110028121
(5-amino-2-methylphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 120633127
(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 96568375
(2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 103733728
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(2,4-difluoro-5-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799257

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone (CID 125144520) is (2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone is CCOC[C@H]1CCN(C(=O)c2cc([N+](=O)[O-])c(C)cc2Cl)C1.
What is the InChIKey of (2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is YKJNDZCSEZCUKZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-3-22-9-11-4-5-17(8-11)15(19)12-7-14(18(20)21)10(2)6-13(12)16/h6-7,11H,3-5,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone?
(2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 326.78 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 125144520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).