(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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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).