tert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate

C17H25FN4O4 — CID 134254315

IUPACtert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CCC(O)C2)nc1
InChIInChI=1S/C17H25FN4O4/c1-17(2,3)26-16(24)21-7-12(6-18)11-25-14-8-19-15(20-9-14)22-5-4-13(23)10-22/h6,8-9,13,23H,4-5,7,10-11H2,1-3H3,(H,21,24)/b12-6+
InChIKeyNFEATEYCLJMLLF-WUXMJOGZSA-N
MW368.41 g/mol
LogP1.80
Rot. Bonds6

About tert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 134254315) has the molecular formula C17H25FN4O4 and a molecular weight of 368.41 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
PubChem CID134254315
Molecular FormulaC17H25FN4O4
Molecular Weight368.41 g/mol
Exact Mass368.19
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CCC(O)C2)nc1
InChIInChI=1S/C17H25FN4O4/c1-17(2,3)26-16(24)21-7-12(6-18)11-25-14-8-19-15(20-9-14)22-5-4-13(23)10-22/h6,8-9,13,23H,4-5,7,10-11H2,1-3H3,(H,21,24)/b12-6+
InChIKeyNFEATEYCLJMLLF-WUXMJOGZSA-N
XLogP1.80
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate (CID 134254315) is tert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CCC(O)C2)nc1.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The InChIKey is NFEATEYCLJMLLF-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H25FN4O4/c1-17(2,3)26-16(24)21-7-12(6-18)11-25-14-8-19-15(20-9-14)22-5-4-13(23)10-22/h6,8-9,13,23H,4-5,7,10-11H2,1-3H3,(H,21,24)/b12-6+.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate has a molecular weight of 368.41 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-fluoro-2-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 134254315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).