3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one

C9H16ClNO2 — CID 129380940

IUPAC3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)CCCl)CC[C@H]1O
InChIInChI=1S/C9H16ClNO2/c1-7-6-11(5-3-8(7)12)9(13)2-4-10/h7-8,12H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyDBKSLHZMOOKEHQ-JGVFFNPUSA-N
MW205.68 g/mol
LogP0.84
Rot. Bonds2

About 3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one

3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 129380940) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
PubChem CID129380940
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)CCCl)CC[C@H]1O
InChIInChI=1S/C9H16ClNO2/c1-7-6-11(5-3-8(7)12)9(13)2-4-10/h7-8,12H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyDBKSLHZMOOKEHQ-JGVFFNPUSA-N
XLogP0.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114678152
3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79183317
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone
CID 114683823
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 114680336
3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one
CID 121203024
1-(4-hydroxy-3-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 114501416
2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethoxy]acetic acid
CID 114678072
3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one
CID 102956855
6-amino-4-ethyl-1-(4-hydroxy-3-methylpiperidin-1-yl)hexan-1-one
CID 114678379
1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]ethanone
CID 129394019
1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 114680112
N-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-N-methylacetamide
CID 114679928

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one (CID 129380940) is 3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one is C[C@H]1CN(C(=O)CCCl)CC[C@H]1O.
What is the InChIKey of 3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is DBKSLHZMOOKEHQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-7-6-11(5-3-8(7)12)9(13)2-4-10/h7-8,12H,2-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of 3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one?
3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 205.68 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 129380940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).