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

C17H24F2N4O3 — CID 175177588

IUPACtert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CC[C@H](F)C2)nc1
InChIInChI=1S/C17H24F2N4O3/c1-17(2,3)26-16(24)22-7-12(6-18)11-25-14-8-20-15(21-9-14)23-5-4-13(19)10-23/h6,8-9,13H,4-5,7,10-11H2,1-3H3,(H,22,24)/b12-6+/t13-/m0/s1
InChIKeyBNJUDHMAFDBZNI-UWUHSAQLSA-N
MW370.40 g/mol
LogP2.78
Rot. Bonds6

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

tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 175177588) has the molecular formula C17H24F2N4O3 and a molecular weight of 370.40 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
PubChem CID175177588
Molecular FormulaC17H24F2N4O3
Molecular Weight370.40 g/mol
Exact Mass370.18
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CC[C@H](F)C2)nc1
InChIInChI=1S/C17H24F2N4O3/c1-17(2,3)26-16(24)22-7-12(6-18)11-25-14-8-20-15(21-9-14)23-5-4-13(19)10-23/h6,8-9,13H,4-5,7,10-11H2,1-3H3,(H,22,24)/b12-6+/t13-/m0/s1
InChIKeyBNJUDHMAFDBZNI-UWUHSAQLSA-N
XLogP2.78
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.78
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-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate (CID 175177588) is tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CC[C@H](F)C2)nc1.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The InChIKey is BNJUDHMAFDBZNI-UWUHSAQLSA-N. The full InChI is InChI=1S/C17H24F2N4O3/c1-17(2,3)26-16(24)22-7-12(6-18)11-25-14-8-20-15(21-9-14)23-5-4-13(19)10-23/h6,8-9,13H,4-5,7,10-11H2,1-3H3,(H,22,24)/b12-6+/t13-/m0/s1.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate has a molecular weight of 370.40 g/mol, XLogP of 2.78, 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-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 175177588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).