[5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

C14H19ClN2O3 — CID 134700123

IUPAC[5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCNc1ccc(Cl)cc1C(=O)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C14H19ClN2O3/c1-16-12-3-2-10(15)6-11(12)14(20)17-5-4-9(8-18)13(19)7-17/h2-3,6,9,13,16,18-19H,4-5,7-8H2,1H3/t9-,13-/m1/s1
InChIKeyRREOAJHBTUUBGC-NOZJJQNGSA-N
MW298.77 g/mol
LogP1.20
Rot. Bonds3

About [5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

[5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 134700123) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is [5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID134700123
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name[5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCNc1ccc(Cl)cc1C(=O)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C14H19ClN2O3/c1-16-12-3-2-10(15)6-11(12)14(20)17-5-4-9(8-18)13(19)7-17/h2-3,6,9,13,16,18-19H,4-5,7-8H2,1H3/t9-,13-/m1/s1
InChIKeyRREOAJHBTUUBGC-NOZJJQNGSA-N
XLogP1.20
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79165874
(2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 155492853
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 63154830
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
[5-chloro-2-(methylamino)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 62172046
[5-chloro-2-(methylamino)phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104960487
[5-chloro-2-(propylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115967017
[5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116637953
[5-chloro-2-(methylamino)phenyl]-(4-propylpiperazin-1-yl)methanone
CID 62171773
(5-chloro-2-pyridinyl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 133132576
(2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56894129
(5-chloro-2-hydrazinylphenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 113418780

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (CID 134700123) is [5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is CNc1ccc(Cl)cc1C(=O)N1CC[C@H](CO)[C@H](O)C1.
What is the InChIKey of [5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is RREOAJHBTUUBGC-NOZJJQNGSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-16-12-3-2-10(15)6-11(12)14(20)17-5-4-9(8-18)13(19)7-17/h2-3,6,9,13,16,18-19H,4-5,7-8H2,1H3/t9-,13-/m1/s1.
What are the key properties of [5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
[5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 298.77 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 134700123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).