tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate

C12H19N3O4 — CID 170831522

IUPACtert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ncccn1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)15-7-8(16)9(17)10-13-5-4-6-14-10/h4-6,8-9,16-17H,7H2,1-3H3,(H,15,18)
InChIKeyAASDULSHFDAWKV-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.40
Rot. Bonds4

About tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate

tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate (PubChem CID 170831522) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
PubChem CID170831522
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nametert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ncccn1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)15-7-8(16)9(17)10-13-5-4-6-14-10/h4-6,8-9,16-17H,7H2,1-3H3,(H,15,18)
InChIKeyAASDULSHFDAWKV-UHFFFAOYSA-N
XLogP0.40
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]carbamate
CID 170832279
tert-butyl N-[3-(2-aminopyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170831631
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate
CID 170832490
tert-butyl N-[2,3-dihydroxy-3-(5-methyl-1,3-thiazol-2-yl)propyl]carbamate
CID 170831524
tert-butyl N-[3-[6-(dimethylamino)-3-pyridinyl]-2,3-dihydroxypropyl]carbamate
CID 170832092
tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177
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
tert-butyl N-[3-(5-chloro-8-hydroxyquinolin-7-yl)-2,3-dihydroxypropyl]carbamate
CID 170833275
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate?
The IUPAC name of tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate (CID 170831522) is tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1ncccn1.
What is the InChIKey of tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate?
The InChIKey is AASDULSHFDAWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)15-7-8(16)9(17)10-13-5-4-6-14-10/h4-6,8-9,16-17H,7H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate?
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate has a molecular weight of 269.30 g/mol, XLogP of 0.40, 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-pyrimidin-2-ylpropyl)carbamate is sourced from PubChem (CID 170831522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).