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

C17H25FN4O4 — CID 134254316

IUPACtert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CC[C@H](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+/t13-/m0/s1
InChIKeyNFEATEYCLJMLLF-UWUHSAQLSA-N
MW368.41 g/mol
LogP1.80
Rot. Bonds6

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

tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 134254316) 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-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
PubChem CID134254316
Molecular FormulaC17H25FN4O4
Molecular Weight368.41 g/mol
Exact Mass368.19
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CC[C@H](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+/t13-/m0/s1
InChIKeyNFEATEYCLJMLLF-UWUHSAQLSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 175182013
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
CID 146492877

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate (CID 134254316) is tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-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-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CC[C@H](O)C2)nc1.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The InChIKey is NFEATEYCLJMLLF-UWUHSAQLSA-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+/t13-/m0/s1.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-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-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 134254316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).