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

C17H24F2N4O3 — CID 175182013

IUPACtert-butyl N-[(Z)-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-TZQNSNDFSA-N
MW370.40 g/mol
LogP2.78
Rot. Bonds6

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

tert-butyl N-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 175182013) has the molecular formula C17H24F2N4O3 and a molecular weight of 370.40 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
PubChem CID175182013
Molecular FormulaC17H24F2N4O3
Molecular Weight370.40 g/mol
Exact Mass370.18
IUPAC Nametert-butyl N-[(Z)-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-TZQNSNDFSA-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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Related Compounds

tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 134254316
tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 162003231
tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 134254325
tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 166785695
tert-butyl N-[(E)-3-fluoro-2-[[2-[4-(1-methyl-2-oxopyrrolidin-3-yl)oxypiperidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 135307307
tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 135307353
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate
CID 166843323
tert-butyl N-[(E)-2-[(2-chloroquinazolin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate (CID 175182013) is tert-butyl N-[(Z)-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-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-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-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The InChIKey is BNJUDHMAFDBZNI-TZQNSNDFSA-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-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
tert-butyl N-[(Z)-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-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 175182013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).