tert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate

C15H28F2N2O3 — CID 103948692

IUPACtert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate
SMILESCC(NCC(O)C(F)F)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28F2N2O3/c1-10(18-8-12(20)13(16)17)11-6-5-7-19(9-11)14(21)22-15(2,3)4/h10-13,18,20H,5-9H2,1-4H3
InChIKeyAMWPADZDAFWTEC-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.24
Rot. Bonds5

About tert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 103948692) has the molecular formula C15H28F2N2O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is tert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate
PubChem CID103948692
Molecular FormulaC15H28F2N2O3
Molecular Weight322.40 g/mol
Exact Mass322.21
IUPAC Nametert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate
SMILESCC(NCC(O)C(F)F)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28F2N2O3/c1-10(18-8-12(20)13(16)17)11-6-5-7-19(9-11)14(21)22-15(2,3)4/h10-13,18,20H,5-9H2,1-4H3
InChIKeyAMWPADZDAFWTEC-UHFFFAOYSA-N
XLogP2.24
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-hydroxyethyl)-N-(piperidin-4-yl)carbamate
CID 125451291
Tert-butyl 4-(2-amino-3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 49761156
rac-tert-butyl N-(((2R,3R)-2-(trifluoromethyl)piperidin-3-yl)methyl)carbamate
CID 122163409
Tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)piperidine-1-carboxylate
CID 129320026
tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
CID 125421891
tert-butyl N-[[(2S,3S)-1-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
CID 125421913
(S)-tert-butyl 1-hydroxy-3-(4-(trifluoromethyl)piperidin-1-yl)propan-2-ylcarbamate
CID 58488328
tert-butyl N-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate
CID 60200122
tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67145347
tert-butyl N-[1-hydroxy-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67145473
tert-Butyl [3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate
CID 69090813
cis(+/-)Tert-butyl[3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate
CID 131739672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate (CID 103948692) is tert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate is CC(NCC(O)C(F)F)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate?
The InChIKey is AMWPADZDAFWTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2N2O3/c1-10(18-8-12(20)13(16)17)11-6-5-7-19(9-11)14(21)22-15(2,3)4/h10-13,18,20H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 103948692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).