(2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one

C13H22ClNO2 — CID 129497278

IUPAC(2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one
SMILESCC[C@H](Cl)C(=O)N1CC[C@H](O)[C@@H](CC2CC2)C1
InChIInChI=1S/C13H22ClNO2/c1-2-11(14)13(17)15-6-5-12(16)10(8-15)7-9-3-4-9/h9-12,16H,2-8H2,1H3/t10-,11-,12-/m0/s1
InChIKeyGJTOQCPNMIMANZ-SRVKXCTJSA-N
MW259.78 g/mol
LogP2.01
Rot. Bonds4

About (2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one

(2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one (PubChem CID 129497278) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is (2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one
PubChem CID129497278
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name(2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one
SMILESCC[C@H](Cl)C(=O)N1CC[C@H](O)[C@@H](CC2CC2)C1
InChIInChI=1S/C13H22ClNO2/c1-2-11(14)13(17)15-6-5-12(16)10(8-15)7-9-3-4-9/h9-12,16H,2-8H2,1H3/t10-,11-,12-/m0/s1
InChIKeyGJTOQCPNMIMANZ-SRVKXCTJSA-N
XLogP2.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.01
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-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 121202919
(2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one
CID 129497057
3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one
CID 121203024
(2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 129495116
2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 121201266
2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 121201142
2-amino-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]ethanone
CID 121203025
1-[(2S)-2-chlorobutanoyl]piperidine-4-carboxamide
CID 129497512
(2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 129494463
(2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one
CID 129494862
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103310265
2-chloro-1-morpholin-4-ylbutan-1-one
CID 62226878

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one (CID 129497278) is (2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one is CC[C@H](Cl)C(=O)N1CC[C@H](O)[C@@H](CC2CC2)C1.
What is the InChIKey of (2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one?
The InChIKey is GJTOQCPNMIMANZ-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H22ClNO2/c1-2-11(14)13(17)15-6-5-12(16)10(8-15)7-9-3-4-9/h9-12,16H,2-8H2,1H3/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one?
(2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one has a molecular weight of 259.78 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one is sourced from PubChem (CID 129497278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).