(3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone

C12H20ClNO2 — CID 102961746

IUPAC(3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone
SMILESCC1CCN(C(=O)C2OCCC2C)CC1Cl
InChIInChI=1S/C12H20ClNO2/c1-8-3-5-14(7-10(8)13)12(15)11-9(2)4-6-16-11/h8-11H,3-7H2,1-2H3
InChIKeyURMMQCZNROAVPI-UHFFFAOYSA-N
MW245.75 g/mol
LogP1.89
Rot. Bonds1

About (3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone

(3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone (PubChem CID 102961746) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is (3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone
PubChem CID102961746
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name(3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone
SMILESCC1CCN(C(=O)C2OCCC2C)CC1Cl
InChIInChI=1S/C12H20ClNO2/c1-8-3-5-14(7-10(8)13)12(15)11-9(2)4-6-16-11/h8-11H,3-7H2,1-2H3
InChIKeyURMMQCZNROAVPI-UHFFFAOYSA-N
XLogP1.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(3-methyloxolane-2-carbonyl)piperidin-4-one
CID 114499767
(3-chloro-4-methylpiperidin-1-yl)-cyclobutylmethanone
CID 102961823
(3-amino-4-methylpyrrolidin-1-yl)-(3-methyloxolan-2-yl)methanone
CID 103575749
[3-ethyl-4-(ethylamino)piperidin-1-yl]-(3-methyloxolan-2-yl)methanone
CID 114506649
(3-methyloxolan-2-yl)-[3-methyl-4-(propylamino)piperidin-1-yl]methanone
CID 114498603
(3-chloro-4-methylpiperidin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 102961315
(4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 124888908
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methyloxolan-2-yl)methanone
CID 81448721
2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone
CID 102961323
(3,3-dimethylpiperazin-1-yl)-(3-methyloxolan-2-yl)methanone
CID 81462888
1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one
CID 81448608
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(3-methyloxolan-2-yl)methanone
CID 114778389

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone?
The IUPAC name of (3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone (CID 102961746) is (3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone.
What is the SMILES notation for (3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone?
The canonical SMILES for (3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone is CC1CCN(C(=O)C2OCCC2C)CC1Cl.
What is the InChIKey of (3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone?
The InChIKey is URMMQCZNROAVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2/c1-8-3-5-14(7-10(8)13)12(15)11-9(2)4-6-16-11/h8-11H,3-7H2,1-2H3.
What are the key properties of (3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone?
(3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone has a molecular weight of 245.75 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone is sourced from PubChem (CID 102961746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).