(5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H21ClN2O3 — CID 70754235

IUPAC(5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)C[C@@H]1CN(C(=O)c2cc(Cl)ccc2O)C[C@@H]1CO
InChIInChI=1S/C15H21ClN2O3/c1-17(2)6-10-7-18(8-11(10)9-19)15(21)13-5-12(16)3-4-14(13)20/h3-5,10-11,19-20H,6-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyLRGGVVVCQBXDRJ-GHMZBOCLSA-N
MW312.80 g/mol
LogP1.29
Rot. Bonds4

About (5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

(5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 70754235) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is (5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID70754235
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name(5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)C[C@@H]1CN(C(=O)c2cc(Cl)ccc2O)C[C@@H]1CO
InChIInChI=1S/C15H21ClN2O3/c1-17(2)6-10-7-18(8-11(10)9-19)15(21)13-5-12(16)3-4-14(13)20/h3-5,10-11,19-20H,6-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyLRGGVVVCQBXDRJ-GHMZBOCLSA-N
XLogP1.29
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-hydroxyphenyl)-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78083881
3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
CID 72881426
(5-chloro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70750611
2-[1-(5-chloro-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid
CID 116680916
(5-chloro-2-hydroxyphenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102933143
(4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70774783
(5-chloro-2-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918777
(5-chloro-2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 18108514
(5-chloro-2-hydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63090575
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 66211015
[(3S)-3-aminopyrrolidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 94339999
1-(5-chloro-2-hydroxybenzoyl)piperidine-4-carboxylic acid
CID 24691005

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 70754235) is (5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is CN(C)C[C@@H]1CN(C(=O)c2cc(Cl)ccc2O)C[C@@H]1CO.
What is the InChIKey of (5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LRGGVVVCQBXDRJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-17(2)6-10-7-18(8-11(10)9-19)15(21)13-5-12(16)3-4-14(13)20/h3-5,10-11,19-20H,6-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 312.80 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70754235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).