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

C23H34FN5O5 — CID 135307307

IUPACtert-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
SMILESCN1CCC(OC2CCN(c3ncc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cn3)CC2)C1=O
InChIInChI=1S/C23H34FN5O5/c1-23(2,3)34-22(31)27-12-16(11-24)15-32-18-13-25-21(26-14-18)29-9-5-17(6-10-29)33-19-7-8-28(4)20(19)30/h11,13-14,17,19H,5-10,12,15H2,1-4H3,(H,27,31)/b16-11+
InChIKeyOZFQGWVBSYASEY-LFIBNONCSA-N
MW479.55 g/mol
LogP2.45
Rot. Bonds8

About 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

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 (PubChem CID 135307307) has the molecular formula C23H34FN5O5 and a molecular weight of 479.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID135307307
Molecular FormulaC23H34FN5O5
Molecular Weight479.55 g/mol
Exact Mass479.25
IUPAC Nametert-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
SMILESCN1CCC(OC2CCN(c3ncc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cn3)CC2)C1=O
InChIInChI=1S/C23H34FN5O5/c1-23(2,3)34-22(31)27-12-16(11-24)15-32-18-13-25-21(26-14-18)29-9-5-17(6-10-29)33-19-7-8-28(4)20(19)30/h11,13-14,17,19H,5-10,12,15H2,1-4H3,(H,27,31)/b16-11+
InChIKeyOZFQGWVBSYASEY-LFIBNONCSA-N
XLogP2.45
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(OC2CCN(c3ncc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cn3)CC2)C1=O.
What is the InChIKey of 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?
The InChIKey is OZFQGWVBSYASEY-LFIBNONCSA-N. The full InChI is InChI=1S/C23H34FN5O5/c1-23(2,3)34-22(31)27-12-16(11-24)15-32-18-13-25-21(26-14-18)29-9-5-17(6-10-29)33-19-7-8-28(4)20(19)30/h11,13-14,17,19H,5-10,12,15H2,1-4H3,(H,27,31)/b16-11+.
What are the key properties of 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?
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 has a molecular weight of 479.55 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135307307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).