(2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one

C10H18ClNO — CID 129497057

IUPAC(2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCC[C@H](Cl)C(=O)N1CCC(C)CC1
InChIInChI=1S/C10H18ClNO/c1-3-9(11)10(13)12-6-4-8(2)5-7-12/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyLOZRHCFOUAHHNO-VIFPVBQESA-N
MW203.71 g/mol
LogP2.26
Rot. Bonds2

About (2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one

(2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one (PubChem CID 129497057) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is (2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one
PubChem CID129497057
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC Name(2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCC[C@H](Cl)C(=O)N1CCC(C)CC1
InChIInChI=1S/C10H18ClNO/c1-3-9(11)10(13)12-6-4-8(2)5-7-12/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyLOZRHCFOUAHHNO-VIFPVBQESA-N
XLogP2.26
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 ≤ 52.26
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

1-[(2S)-2-chlorobutanoyl]piperidine-4-carboxamide
CID 129497512
(2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 129494463
2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 121202919
(2S)-2-amino-1-(4-methylpiperidin-1-yl)butan-1-one
CID 79025031
2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 121201142
2-chloro-1-morpholin-4-ylbutan-1-one
CID 62226878
(2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one
CID 129497278
(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
methane;2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 143298111
(2R)-2,3-dihydroxy-1-(4-methylpiperidin-1-yl)propan-1-one
CID 58959887
2-amino-1-(4-methylpiperidin-1-yl)propan-1-one
CID 18715079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one (CID 129497057) is (2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one is CC[C@H](Cl)C(=O)N1CCC(C)CC1.
What is the InChIKey of (2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one?
The InChIKey is LOZRHCFOUAHHNO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18ClNO/c1-3-9(11)10(13)12-6-4-8(2)5-7-12/h8-9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one?
(2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one has a molecular weight of 203.71 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 129497057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).