tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate

C14H23F2NO4 — CID 129267725

IUPACtert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate
SMILESC=CC(F)(F)C1(C(O)O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23F2NO4/c1-5-14(15,16)13(10(18)19)7-6-8-17(9-13)11(20)21-12(2,3)4/h5,10,18-19H,1,6-9H2,2-4H3
InChIKeyOTHOTEHQSKPIGU-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate

tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate (PubChem CID 129267725) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate
PubChem CID129267725
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Nametert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate
SMILESC=CC(F)(F)C1(C(O)O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23F2NO4/c1-5-14(15,16)13(10(18)19)7-6-8-17(9-13)11(20)21-12(2,3)4/h5,10,18-19H,1,6-9H2,2-4H3
InChIKeyOTHOTEHQSKPIGU-UHFFFAOYSA-N
XLogP2.14
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(1,1-Difluoro-allyl)-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester
CID 58293326
3-(1,1-Difluoroprop-2-enyl)-1-(2,2-dimethylpropoxycarbonyl)piperidine-3-carboxylic acid
CID 153655123
Tert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate
CID 129267525
tert-butyl (3S)-2-hydroxy-3-methyl-3-prop-2-enylpiperidine-1-carboxylate
CID 155131478
tert-Butyl 3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carboxylate
CID 134128997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate (CID 129267725) is tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate is C=CC(F)(F)C1(C(O)O)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate?
The InChIKey is OTHOTEHQSKPIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-5-14(15,16)13(10(18)19)7-6-8-17(9-13)11(20)21-12(2,3)4/h5,10,18-19H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate?
tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate has a molecular weight of 307.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(dihydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 129267725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).