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

C16H23ClN2O2 — CID 70774783

IUPAC(4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)ccc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-11-6-12(4-5-15(11)17)16(21)19-8-13(7-18(2)3)14(9-19)10-20/h4-6,13-14,20H,7-10H2,1-3H3/t13-,14-/m1/s1
InChIKeySRDVHZULHQASIZ-ZIAGYGMSSA-N
MW310.82 g/mol
LogP1.89
Rot. Bonds4

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

(4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 70774783) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID70774783
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name(4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)ccc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-11-6-12(4-5-15(11)17)16(21)19-8-13(7-18(2)3)14(9-19)10-20/h4-6,13-14,20H,7-10H2,1-3H3/t13-,14-/m1/s1
InChIKeySRDVHZULHQASIZ-ZIAGYGMSSA-N
XLogP1.89
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134711471
(4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70761967
[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 78086880
(5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70754235
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263
[(3R)-3-aminopyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone;hydrochloride
CID 119413588
(4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 112701154
(4-chloro-3-methylphenyl)-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone
CID 99932218
(3,4-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70733888
(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034
[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 70711935

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 70774783) is (4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SRDVHZULHQASIZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-11-6-12(4-5-15(11)17)16(21)19-8-13(7-18(2)3)14(9-19)10-20/h4-6,13-14,20H,7-10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of (4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 310.82 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70774783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).