2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid

C12H18Cl3NO5 — CID 175698723

IUPAC2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid
SMILESCC(C)(OC(=O)N1CCC(O)(CC(=O)O)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO5/c1-10(2,12(13,14)15)21-9(19)16-5-3-11(20,4-6-16)7-8(17)18/h20H,3-7H2,1-2H3,(H,17,18)
InChIKeyPKIGTVWOSJSILT-UHFFFAOYSA-N
MW362.64 g/mol
LogP2.57
Rot. Bonds3

About 2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid

2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid (PubChem CID 175698723) has the molecular formula C12H18Cl3NO5 and a molecular weight of 362.64 g/mol. Its IUPAC name is 2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid
PubChem CID175698723
Molecular FormulaC12H18Cl3NO5
Molecular Weight362.64 g/mol
Exact Mass361.03
IUPAC Name2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid
SMILESCC(C)(OC(=O)N1CCC(O)(CC(=O)O)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO5/c1-10(2,12(13,14)15)21-9(19)16-5-3-11(20,4-6-16)7-8(17)18/h20H,3-7H2,1-2H3,(H,17,18)
InChIKeyPKIGTVWOSJSILT-UHFFFAOYSA-N
XLogP2.57
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.64
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-hydroxy-4-(nitrosomethyl)piperidine-1-carboxylate
CID 142979907
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 4-hydroxy-4-(3-methyl-2-propan-2-ylidenepent-3-enyl)piperidine-1-carboxylate
CID 123972526
tert-butyl 3-(aminooxymethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 105490874
tert-butyl 4-(2,2-difluoroethyl)-4-hydroxypiperidine-1-carboxylate
CID 170341437
tert-butyl 4-hydroxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-1-carboxylate
CID 129023836
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914
2-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)acetic acid
CID 62395408
tert-butyl 4-(cyclopropylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 177053161
(1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate
CID 156636643
tert-butyl 9-(2-ethoxy-2-oxoethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate
CID 176890588
tert-butyl 4-hydroxy-4-(thiomorpholin-4-ylmethyl)piperidine-1-carboxylate
CID 145290232

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid (CID 175698723) is 2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid is CC(C)(OC(=O)N1CCC(O)(CC(=O)O)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid?
The InChIKey is PKIGTVWOSJSILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl3NO5/c1-10(2,12(13,14)15)21-9(19)16-5-3-11(20,4-6-16)7-8(17)18/h20H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid?
2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid has a molecular weight of 362.64 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 175698723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).