benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate

C14H17F2NO3 — CID 130458741

IUPACbenzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(F)CC1CO
InChIInChI=1S/C14H17F2NO3/c15-14(16)6-7-17(12(8-14)9-18)13(19)20-10-11-4-2-1-3-5-11/h1-5,12,18H,6-10H2
InChIKeyXRARRBFWOZXPDQ-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.42
Rot. Bonds3

About benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate

benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 130458741) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID130458741
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Namebenzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(F)CC1CO
InChIInChI=1S/C14H17F2NO3/c15-14(16)6-7-17(12(8-14)9-18)13(19)20-10-11-4-2-1-3-5-11/h1-5,12,18H,6-10H2
InChIKeyXRARRBFWOZXPDQ-UHFFFAOYSA-N
XLogP2.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
2-O-benzyl 8-O-tert-butyl (3S)-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
CID 124518922
benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072579
benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 176842241
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
CID 170903388
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475

Frequently Asked Questions

What is the IUPAC name of benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate (CID 130458741) is benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(F)(F)CC1CO.
What is the InChIKey of benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is XRARRBFWOZXPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c15-14(16)6-7-17(12(8-14)9-18)13(19)20-10-11-4-2-1-3-5-11/h1-5,12,18H,6-10H2.
What are the key properties of benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate?
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 285.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 130458741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).