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

C17H25FN4O3 — CID 142284334

IUPACtert-butyl N-[(E)-3-fluoro-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CCCC2)nc1
InChIInChI=1S/C17H25FN4O3/c1-17(2,3)25-16(23)21-9-13(8-18)12-24-14-10-19-15(20-11-14)22-6-4-5-7-22/h8,10-11H,4-7,9,12H2,1-3H3,(H,21,23)/b13-8+
InChIKeyNFSWEPOVDRRFPD-MDWZMJQESA-N
MW352.41 g/mol
LogP2.83
Rot. Bonds6

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

tert-butyl N-[(E)-3-fluoro-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)oxymethyl]prop-2-enyl]carbamate (PubChem CID 142284334) has the molecular formula C17H25FN4O3 and a molecular weight of 352.41 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)oxymethyl]prop-2-enyl]carbamate
PubChem CID142284334
Molecular FormulaC17H25FN4O3
Molecular Weight352.41 g/mol
Exact Mass352.19
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CCCC2)nc1
InChIInChI=1S/C17H25FN4O3/c1-17(2,3)25-16(23)21-9-13(8-18)12-24-14-10-19-15(20-11-14)22-6-4-5-7-22/h8,10-11H,4-7,9,12H2,1-3H3,(H,21,23)/b13-8+
InChIKeyNFSWEPOVDRRFPD-MDWZMJQESA-N
XLogP2.83
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)oxymethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)oxymethyl]prop-2-enyl]carbamate (CID 142284334) is tert-butyl N-[(E)-3-fluoro-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)oxymethyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)oxymethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)oxymethyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CCCC2)nc1.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)oxymethyl]prop-2-enyl]carbamate?
The InChIKey is NFSWEPOVDRRFPD-MDWZMJQESA-N. The full InChI is InChI=1S/C17H25FN4O3/c1-17(2,3)25-16(23)21-9-13(8-18)12-24-14-10-19-15(20-11-14)22-6-4-5-7-22/h8,10-11H,4-7,9,12H2,1-3H3,(H,21,23)/b13-8+.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)oxymethyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)oxymethyl]prop-2-enyl]carbamate has a molecular weight of 352.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-fluoro-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 142284334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).