tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate

C22H32FN5O4 — CID 166785695

IUPACtert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CCCC(C(=O)NC3CC3)C2)nc1
InChIInChI=1S/C22H32FN5O4/c1-22(2,3)32-21(30)26-10-15(9-23)14-31-18-11-24-20(25-12-18)28-8-4-5-16(13-28)19(29)27-17-6-7-17/h9,11-12,16-17H,4-8,10,13-14H2,1-3H3,(H,26,30)(H,27,29)/b15-9+
InChIKeyQVOWRPMWULVDBN-OQLLNIDSSA-N
MW449.53 g/mol
LogP2.73
Rot. Bonds8

About tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 166785695) has the molecular formula C22H32FN5O4 and a molecular weight of 449.53 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID166785695
Molecular FormulaC22H32FN5O4
Molecular Weight449.53 g/mol
Exact Mass449.24
IUPAC Nametert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CCCC(C(=O)NC3CC3)C2)nc1
InChIInChI=1S/C22H32FN5O4/c1-22(2,3)32-21(30)26-10-15(9-23)14-31-18-11-24-20(25-12-18)28-8-4-5-16(13-28)19(29)27-17-6-7-17/h9,11-12,16-17H,4-8,10,13-14H2,1-3H3,(H,26,30)(H,27,29)/b15-9+
InChIKeyQVOWRPMWULVDBN-OQLLNIDSSA-N
XLogP2.73
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 138612601
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-[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)-3-fluoro-2-[[2-[4-(1-methyl-2-oxopyrrolidin-3-yl)oxypiperidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 135307307
N-cyclopropyl-1-(5-ethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 166600796
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
2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride
CID 135356422
(3R)-N-cyclopropyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 6557829
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate (CID 166785695) is tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CCCC(C(=O)NC3CC3)C2)nc1.
What is the InChIKey of tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is QVOWRPMWULVDBN-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H32FN5O4/c1-22(2,3)32-21(30)26-10-15(9-23)14-31-18-11-24-20(25-12-18)28-8-4-5-16(13-28)19(29)27-17-6-7-17/h9,11-12,16-17H,4-8,10,13-14H2,1-3H3,(H,26,30)(H,27,29)/b15-9+.
What are the key properties of tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 449.53 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 166785695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).