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

C10H18ClNO — CID 40560802

IUPAC3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CCCl)C1
InChIInChI=1S/C10H18ClNO/c1-8-5-9(2)7-12(6-8)10(13)3-4-11/h8-9H,3-7H2,1-2H3/t8-,9+
InChIKeyLNSIPBCCURESMW-DTORHVGOSA-N
MW203.71 g/mol
LogP2.12
Rot. Bonds2

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

3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 40560802) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is 3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
PubChem CID40560802
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC Name3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CCCl)C1
InChIInChI=1S/C10H18ClNO/c1-8-5-9(2)7-12(6-8)10(13)3-4-11/h8-9H,3-7H2,1-2H3/t8-,9+
InChIKeyLNSIPBCCURESMW-DTORHVGOSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Chloro-1-(3-methylpiperidin-1-yl)ethan-1-one
CID 4048767
2-Chloro-1-(4-methylpiperidin-1-yl)ethan-1-one
CID 4116926
1-Propanone, 2-chloro-1-(4-methyl-1-piperidinyl)-
CID 5155622
1-[4-(Chloromethyl)piperidin-1-yl]ethan-1-one
CID 26793140
1-(3-(Chloromethyl)piperidin-1-yl)ethan-1-one
CID 63392794
3-(Chloromethyl)-1-methylpiperidin-2-one
CID 137964339
3-Chloro-1-(piperidin-1-yl)propan-1-one
CID 3647118
4-Chloro-1-(piperidin-1-yl)butan-1-one
CID 304080
1-(3-Methylpiperidin-1-yl)butan-1-one
CID 304106
5-Chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one
CID 54936663
3-Chloro-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 60917881
3-Chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 62727952

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one (CID 40560802) is 3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one is C[C@@H]1C[C@H](C)CN(C(=O)CCCl)C1.
What is the InChIKey of 3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is LNSIPBCCURESMW-DTORHVGOSA-N. The full InChI is InChI=1S/C10H18ClNO/c1-8-5-9(2)7-12(6-8)10(13)3-4-11/h8-9H,3-7H2,1-2H3/t8-,9+.
What are the key properties of 3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 203.71 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 40560802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).