3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one

C12H20ClNO2 — CID 121203024

IUPAC3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCC(O)C(CC2CC2)C1
InChIInChI=1S/C12H20ClNO2/c13-5-3-12(16)14-6-4-11(15)10(8-14)7-9-1-2-9/h9-11,15H,1-8H2
InChIKeyCLTQWMPCOUFESZ-UHFFFAOYSA-N
MW245.75 g/mol
LogP1.62
Rot. Bonds4

About 3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one

3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one (PubChem CID 121203024) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one
PubChem CID121203024
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCC(O)C(CC2CC2)C1
InChIInChI=1S/C12H20ClNO2/c13-5-3-12(16)14-6-4-11(15)10(8-14)7-9-1-2-9/h9-11,15H,1-8H2
InChIKeyCLTQWMPCOUFESZ-UHFFFAOYSA-N
XLogP1.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 51.62
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-amino-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]ethanone
CID 121203025
3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
CID 129380940
(2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one
CID 129497278
3-chloro-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 112624806
1-(3-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one
CID 114509873
(3R,4S)-1-amino-3-(cyclopropylmethyl)piperidin-4-ol
CID 129495551
4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid
CID 155990651
4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid
CID 129497980
1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-3-chloropropan-1-one
CID 165439353
2-ethoxy-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114509876
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one
CID 129499985
3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one
CID 102956855

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one (CID 121203024) is 3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one is O=C(CCCl)N1CCC(O)C(CC2CC2)C1.
What is the InChIKey of 3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one?
The InChIKey is CLTQWMPCOUFESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2/c13-5-3-12(16)14-6-4-11(15)10(8-14)7-9-1-2-9/h9-11,15H,1-8H2.
What are the key properties of 3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one?
3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one has a molecular weight of 245.75 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 121203024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).