tert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate

C14H25F2NO3 — CID 170778436

IUPACtert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1(CO)CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C14H25F2NO3/c1-10(2)13(9-18)6-7-17(8-14(13,15)16)11(19)20-12(3,4)5/h10,18H,6-9H2,1-5H3
InChIKeyXRYMSGHDMSOFSY-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate (PubChem CID 170778436) has the molecular formula C14H25F2NO3 and a molecular weight of 293.35 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate
PubChem CID170778436
Molecular FormulaC14H25F2NO3
Molecular Weight293.35 g/mol
Exact Mass293.18
IUPAC Nametert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1(CO)CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C14H25F2NO3/c1-10(2)13(9-18)6-7-17(8-14(13,15)16)11(19)20-12(3,4)5/h10,18H,6-9H2,1-5H3
InChIKeyXRYMSGHDMSOFSY-UHFFFAOYSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 2764081
tert-Butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 22248400
1-Piperidinecarboxylic acid, 3,3-difluoro-4-(hydroxymethyl)-, 1,1-dimethylethyl ester
CID 72207348
tert-Butyl 4-(1-hydroxyethyl)piperidine-1-carboxylate
CID 21989903
1-Boc-4-(hydroxymethyl)-4-methylpiperidine
CID 23282843
tert-Butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
CID 49759209
Tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate
CID 53302076
tert-Butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate
CID 54772387
Tert-butyl 4,4-difluoro-3-(hydroxymethyl)piperidine-1-carboxylate
CID 67373330
Tert-butyl 4-(hydroxymethyl)-4-(methoxymethyl)piperidine-1-carboxylate
CID 68533155
Tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 84803351
tert-Butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate (CID 170778436) is tert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate is CC(C)C1(CO)CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is XRYMSGHDMSOFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO3/c1-10(2)13(9-18)6-7-17(8-14(13,15)16)11(19)20-12(3,4)5/h10,18H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 293.35 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 170778436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).