tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate

C13H18F3N3O4 — CID 170832479

IUPACtert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C13H18F3N3O4/c1-12(2,3)23-11(22)19-6-8(20)9(21)7-4-17-10(18-5-7)13(14,15)16/h4-5,8-9,20-21H,6H2,1-3H3,(H,19,22)
InChIKeyVKKNTFYGDBNHCN-UHFFFAOYSA-N
MW337.30 g/mol
LogP1.41
Rot. Bonds4

About tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate

tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate (PubChem CID 170832479) has the molecular formula C13H18F3N3O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
PubChem CID170832479
Molecular FormulaC13H18F3N3O4
Molecular Weight337.30 g/mol
Exact Mass337.12
IUPAC Nametert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C13H18F3N3O4/c1-12(2,3)23-11(22)19-6-8(20)9(21)7-4-17-10(18-5-7)13(14,15)16/h4-5,8-9,20-21H,6H2,1-3H3,(H,19,22)
InChIKeyVKKNTFYGDBNHCN-UHFFFAOYSA-N
XLogP1.41
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-(2-aminopyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170831631
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate
CID 170832490
tert-butyl N-[3-[6-(dimethylamino)-3-pyridinyl]-2,3-dihydroxypropyl]carbamate
CID 170832092
3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid
CID 170832541
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
tert-butyl N-[2,3-dihydroxy-3-[3-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 170832625
tert-butyl N-[2,3-dihydroxy-3-(1-propylpyrazol-4-yl)propyl]carbamate
CID 170831773
tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170833174
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid
CID 170833058
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[2,3-dihydroxy-3-(5-methyl-1,3-thiazol-2-yl)propyl]carbamate
CID 170831524

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate (CID 170832479) is tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate?
The InChIKey is VKKNTFYGDBNHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O4/c1-12(2,3)23-11(22)19-6-8(20)9(21)7-4-17-10(18-5-7)13(14,15)16/h4-5,8-9,20-21H,6H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate?
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate has a molecular weight of 337.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate is sourced from PubChem (CID 170832479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).