(1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate

C10H16Cl3NO3 — CID 163212680

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(OC(=O)N1CCC(O)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl3NO3/c1-9(2,10(11,12)13)17-8(16)14-5-3-7(15)4-6-14/h7,15H,3-6H2,1-2H3
InChIKeyADZPNYQKMXIDMV-UHFFFAOYSA-N
MW304.60 g/mol
LogP2.73
Rot. Bonds1

About (1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate

(1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate (PubChem CID 163212680) has the molecular formula C10H16Cl3NO3 and a molecular weight of 304.60 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate
PubChem CID163212680
Molecular FormulaC10H16Cl3NO3
Molecular Weight304.60 g/mol
Exact Mass303.02
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(OC(=O)N1CCC(O)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl3NO3/c1-9(2,10(11,12)13)17-8(16)14-5-3-7(15)4-6-14/h7,15H,3-6H2,1-2H3
InChIKeyADZPNYQKMXIDMV-UHFFFAOYSA-N
XLogP2.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.60
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-hydroxypiperidine-1-carboxylate;2-methylprop-2-enoic acid
CID 122652546
bis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate
CID 134818175
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;cyclopentanol
CID 157216636
tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 129314371
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790
tert-butyl 4-[(4-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103980484
tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
CID 124523400
lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate
CID 171841250
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate?
The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate (CID 163212680) is (1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate is CC(C)(OC(=O)N1CCC(O)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate?
The InChIKey is ADZPNYQKMXIDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Cl3NO3/c1-9(2,10(11,12)13)17-8(16)14-5-3-7(15)4-6-14/h7,15H,3-6H2,1-2H3.
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate?
(1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate has a molecular weight of 304.60 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 163212680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).