(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone

C16H22ClNO3 — CID 96568375

IUPAC(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCCOC[C@@H]1CCN(C(=O)c2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C16H22ClNO3/c1-12-3-4-14(9-15(12)17)16(19)18-6-5-13(10-18)11-21-8-7-20-2/h3-4,9,13H,5-8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyNXYGKAMPNSOXFU-CYBMUJFWSA-N
MW311.81 g/mol
LogP2.77
Rot. Bonds6

About (3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone

(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 96568375) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID96568375
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCCOC[C@@H]1CCN(C(=O)c2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C16H22ClNO3/c1-12-3-4-14(9-15(12)17)16(19)18-6-5-13(10-18)11-21-8-7-20-2/h3-4,9,13H,5-8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyNXYGKAMPNSOXFU-CYBMUJFWSA-N
XLogP2.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 95782192
(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79465138
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172
(3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 96568387
(3,6-dichloro-2-pyridinyl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 71993989
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112705975
(3-chloro-4-hydroxyphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 122149684
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263
(4-bromo-3-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113259178
(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224293
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone (CID 96568375) is (3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone is COCCOC[C@@H]1CCN(C(=O)c2ccc(C)c(Cl)c2)C1.
What is the InChIKey of (3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NXYGKAMPNSOXFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-12-3-4-14(9-15(12)17)16(19)18-6-5-13(10-18)11-21-8-7-20-2/h3-4,9,13H,5-8,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of (3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone?
(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 311.81 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 96568375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).