methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride

C52H69Cl2F9N4O14S3 — CID 161069688

IUPACmethyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride
SMILESCN1CCCCC1CC(=O)O.COC(=O)CC1CCCCN1.COC(=O)CC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.Cl.O=C(O)CC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.O=S(=O)(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO4S.C14H16F3NO4S.2C8H15NO2.C7H4ClF3O2S.ClH/c1-23-14(20)10-12-6-2-3-8-19(12)24(21,22)13-7-4-5-11(9-13)15(16,17)18;15-14(16,17)10-4-3-6-12(8-10)23(21,22)18-7-2-1-5-11(18)9-13(19)20;1-11-8(10)6-7-4-2-3-5-9-7;1-9-5-3-2-4-7(9)6-8(10)11;8-14(12,13)6-3-1-2-5(4-6)7(9,10)11;/h4-5,7,9,12H,2-3,6,8,10H2,1H3;3-4,6,8,11H,1-2,5,7,9H2,(H,19,20);7,9H,2-6H2,1H3;7H,2-6H2,1H3,(H,10,11);1-4H;1H
InChIKeyPJWSXAZOTWKSNC-UHFFFAOYSA-N
MW1312.23 g/mol
LogP10.23
Rot. Bonds13

About methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride

methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride (PubChem CID 161069688) has the molecular formula C52H69Cl2F9N4O14S3 and a molecular weight of 1312.23 g/mol. Its IUPAC name is methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Namemethyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride
PubChem CID161069688
Molecular FormulaC52H69Cl2F9N4O14S3
Molecular Weight1312.23 g/mol
Exact Mass1310.32
IUPAC Namemethyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride
SMILESCN1CCCCC1CC(=O)O.COC(=O)CC1CCCCN1.COC(=O)CC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.Cl.O=C(O)CC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.O=S(=O)(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO4S.C14H16F3NO4S.2C8H15NO2.C7H4ClF3O2S.ClH/c1-23-14(20)10-12-6-2-3-8-19(12)24(21,22)13-7-4-5-11(9-13)15(16,17)18;15-14(16,17)10-4-3-6-12(8-10)23(21,22)18-7-2-1-5-11(18)9-13(19)20;1-11-8(10)6-7-4-2-3-5-9-7;1-9-5-3-2-4-7(9)6-8(10)11;8-14(12,13)6-3-1-2-5(4-6)7(9,10)11;/h4-5,7,9,12H,2-3,6,8,10H2,1H3;3-4,6,8,11H,1-2,5,7,9H2,(H,19,20);7,9H,2-6H2,1H3;7H,2-6H2,1H3,(H,10,11);1-4H;1H
InChIKeyPJWSXAZOTWKSNC-UHFFFAOYSA-N
XLogP10.23
TPSA251.37 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.23
LogP ≤ 510.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride?
The IUPAC name of methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride (CID 161069688) is methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride.
What is the SMILES notation for methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride?
The canonical SMILES for methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride is CN1CCCCC1CC(=O)O.COC(=O)CC1CCCCN1.COC(=O)CC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.Cl.O=C(O)CC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.O=S(=O)(Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride?
The InChIKey is PJWSXAZOTWKSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4S.C14H16F3NO4S.2C8H15NO2.C7H4ClF3O2S.ClH/c1-23-14(20)10-12-6-2-3-8-19(12)24(21,22)13-7-4-5-11(9-13)15(16,17)18;15-14(16,17)10-4-3-6-12(8-10)23(21,22)18-7-2-1-5-11(18)9-13(19)20;1-11-8(10)6-7-4-2-3-5-9-7;1-9-5-3-2-4-7(9)6-8(10)11;8-14(12,13)6-3-1-2-5(4-6)7(9,10)11;/h4-5,7,9,12H,2-3,6,8,10H2,1H3;3-4,6,8,11H,1-2,5,7,9H2,(H,19,20);7,9H,2-6H2,1H3;7H,2-6H2,1H3,(H,10,11);1-4H;1H.
What are the key properties of methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride?
methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride has a molecular weight of 1312.23 g/mol, XLogP of 10.23, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride is sourced from PubChem (CID 161069688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).