(3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone

C18H27ClN2O3 — CID 72929950

IUPAC(3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2ccc(C)c(Cl)c2)C[C@@H]1CO
InChIInChI=1S/C18H27ClN2O3/c1-13-4-5-14(8-17(13)19)18(23)21-10-15(16(11-21)12-22)9-20(2)6-7-24-3/h4-5,8,15-16,22H,6-7,9-12H2,1-3H3/t15-,16-/m1/s1
InChIKeyJTWLXJIKUJMCPC-HZPDHXFCSA-N
MW354.88 g/mol
LogP1.91
Rot. Bonds7

About (3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone

(3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 72929950) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID72929950
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name(3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2ccc(C)c(Cl)c2)C[C@@H]1CO
InChIInChI=1S/C18H27ClN2O3/c1-13-4-5-14(8-17(13)19)18(23)21-10-15(16(11-21)12-22)9-20(2)6-7-24-3/h4-5,8,15-16,22H,6-7,9-12H2,1-3H3/t15-,16-/m1/s1
InChIKeyJTWLXJIKUJMCPC-HZPDHXFCSA-N
XLogP1.91
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone (CID 72929950) is (3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone is COCCN(C)C[C@@H]1CN(C(=O)c2ccc(C)c(Cl)c2)C[C@@H]1CO.
What is the InChIKey of (3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is JTWLXJIKUJMCPC-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-13-4-5-14(8-17(13)19)18(23)21-10-15(16(11-21)12-22)9-20(2)6-7-24-3/h4-5,8,15-16,22H,6-7,9-12H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
(3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 354.88 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72929950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).