(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one

C10H18ClNO — CID 8000847

IUPAC(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)Cl)C1
InChIInChI=1S/C10H18ClNO/c1-7-4-8(2)6-12(5-7)10(13)9(3)11/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyPBIMBCFTHLZFNG-HRDYMLBCSA-N
MW203.71 g/mol
LogP2.12
Rot. Bonds1

About (2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one

(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 8000847) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is (2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
PubChem CID8000847
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC Name(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)Cl)C1
InChIInChI=1S/C10H18ClNO/c1-7-4-8(2)6-12(5-7)10(13)9(3)11/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyPBIMBCFTHLZFNG-HRDYMLBCSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.71
LogP ≤ 52.12
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

2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one
CID 130802714
(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 7063314
1,2-bis(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 134062663
1-(3,5-dimethylpiperidin-1-yl)-2,2-difluoroethanone
CID 103600565
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one
CID 26832725
(2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one
CID 129413753
(2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one
CID 129497443
4-amino-1-(3,5-dimethylpiperidin-1-yl)-2-methylbutan-1-one
CID 80542198
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
1-(3-hydroxy-5-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 130871830
2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one
CID 115879882
2-chloro-1-(2-methylmorpholin-4-yl)propan-1-one
CID 24698951

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one (CID 8000847) is (2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one is C[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)Cl)C1.
What is the InChIKey of (2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is PBIMBCFTHLZFNG-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H18ClNO/c1-7-4-8(2)6-12(5-7)10(13)9(3)11/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m1/s1.
What are the key properties of (2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one?
(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 203.71 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 8000847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).