(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one

C9H16ClNO — CID 7063314

IUPAC(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCCN(C(=O)[C@H](C)Cl)C1
InChIInChI=1S/C9H16ClNO/c1-7-4-3-5-11(6-7)9(12)8(2)10/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyIZPHVEGBLJKFCH-SFYZADRCSA-N
MW189.69 g/mol
LogP1.87
Rot. Bonds1

About (2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one

(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 7063314) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is (2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
PubChem CID7063314
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCCN(C(=O)[C@H](C)Cl)C1
InChIInChI=1S/C9H16ClNO/c1-7-4-3-5-11(6-7)9(12)8(2)10/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyIZPHVEGBLJKFCH-SFYZADRCSA-N
XLogP1.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-aminopiperidin-1-yl]-2-chloropropan-1-one
CID 165442334
(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one
CID 129497963
(2S)-2-chloro-1-[(3R)-3-(difluoromethyl)piperidin-1-yl]propan-1-one
CID 129497960
2-amino-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one;hydrochloride
CID 130694728
1-(2-chloropropanoyl)piperidine-3-carboxamide
CID 24691104
(2S)-2-chloro-1-[(3S)-3-methoxypiperidin-1-yl]propan-1-one
CID 129410228
(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8000847
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
3-methyl-2-(methylamino)-1-(3-methylpiperidin-1-yl)butan-1-one
CID 59011431
1-(3-methylpiperidin-1-yl)-2-sulfanylbutan-1-one
CID 126990175
2-chloro-1-(2-methylmorpholin-4-yl)propan-1-one
CID 24698951
5-amino-2-methyl-1-(3-methylpiperidin-1-yl)pentan-1-one
CID 104683408

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one (CID 7063314) is (2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one is C[C@@H]1CCCN(C(=O)[C@H](C)Cl)C1.
What is the InChIKey of (2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is IZPHVEGBLJKFCH-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-7-4-3-5-11(6-7)9(12)8(2)10/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one?
(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 189.69 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 7063314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).