butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate

C12H21F2NO3 — CID 131987268

IUPACbutyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(CCO)C(F)(F)C1
InChIInChI=1S/C12H21F2NO3/c1-2-3-8-18-11(17)15-6-4-10(5-7-16)12(13,14)9-15/h10,16H,2-9H2,1H3
InChIKeyQDEJMMDMGGMBBD-UHFFFAOYSA-N
MW265.30 g/mol
LogP2.26
Rot. Bonds5

About butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate

butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate (PubChem CID 131987268) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
PubChem CID131987268
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Namebutyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(CCO)C(F)(F)C1
InChIInChI=1S/C12H21F2NO3/c1-2-3-8-18-11(17)15-6-4-10(5-7-16)12(13,14)9-15/h10,16H,2-9H2,1H3
InChIKeyQDEJMMDMGGMBBD-UHFFFAOYSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(3-iodopropyl)piperidine-1-carboxylate
CID 151178027
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl aziridine-1-carboxylate
CID 12641
butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate
CID 175821618
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
butyl 4-[(1-hydroxycyclopropyl)methyl]piperidine-1-carboxylate
CID 70848394
butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate
CID 67695311
butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate
CID 175978607
butyl 5-methyl-1,4-diazepane-1-carboxylate
CID 82241789
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium
CID 139295928

Frequently Asked Questions

What is the IUPAC name of butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The IUPAC name of butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate (CID 131987268) is butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The canonical SMILES for butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(CCO)C(F)(F)C1.
What is the InChIKey of butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The InChIKey is QDEJMMDMGGMBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-2-3-8-18-11(17)15-6-4-10(5-7-16)12(13,14)9-15/h10,16H,2-9H2,1H3.
What are the key properties of butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate?
butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate has a molecular weight of 265.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 131987268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).