tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate

C19H29FN4O4 — CID 134254325

IUPACtert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCOC1CCN(c2ncc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cn2)CC1
InChIInChI=1S/C19H29FN4O4/c1-19(2,3)28-18(25)23-10-14(9-20)13-27-16-11-21-17(22-12-16)24-7-5-15(26-4)6-8-24/h9,11-12,15H,5-8,10,13H2,1-4H3,(H,23,25)/b14-9+
InChIKeySSZXKSSEAACDCR-NTEUORMPSA-N
MW396.46 g/mol
LogP2.85
Rot. Bonds7

About tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 134254325) has the molecular formula C19H29FN4O4 and a molecular weight of 396.46 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
PubChem CID134254325
Molecular FormulaC19H29FN4O4
Molecular Weight396.46 g/mol
Exact Mass396.22
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCOC1CCN(c2ncc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cn2)CC1
InChIInChI=1S/C19H29FN4O4/c1-19(2,3)28-18(25)23-10-14(9-20)13-27-16-11-21-17(22-12-16)24-7-5-15(26-4)6-8-24/h9,11-12,15H,5-8,10,13H2,1-4H3,(H,23,25)/b14-9+
InChIKeySSZXKSSEAACDCR-NTEUORMPSA-N
XLogP2.85
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 175182013
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-[(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)-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-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 135307353
(E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine
CID 134254328
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
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-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate (CID 134254325) is tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate is COC1CCN(c2ncc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cn2)CC1.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The InChIKey is SSZXKSSEAACDCR-NTEUORMPSA-N. The full InChI is InChI=1S/C19H29FN4O4/c1-19(2,3)28-18(25)23-10-14(9-20)13-27-16-11-21-17(22-12-16)24-7-5-15(26-4)6-8-24/h9,11-12,15H,5-8,10,13H2,1-4H3,(H,23,25)/b14-9+.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate has a molecular weight of 396.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 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-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 134254325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).