tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

C26H33F2N5O4 — CID 70321537

IUPACtert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(c1cc(F)cc(F)c1)N1C(=O)C2CC1CN2CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C#N
InChIInChI=1S/C26H33F2N5O4/c1-15(16-8-17(27)10-18(28)9-16)33-20-11-22(24(33)35)31(13-20)14-21(30-25(36)37-26(2,3)4)23(34)32-7-5-6-19(32)12-29/h8-10,15,19-22H,5-7,11,13-14H2,1-4H3,(H,30,36)
InChIKeyOBYFNJWXGMQIHL-UHFFFAOYSA-N
MW517.58 g/mol
LogP2.72
Rot. Bonds6

About tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 70321537) has the molecular formula C26H33F2N5O4 and a molecular weight of 517.58 g/mol. Its IUPAC name is tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
PubChem CID70321537
Molecular FormulaC26H33F2N5O4
Molecular Weight517.58 g/mol
Exact Mass517.25
IUPAC Nametert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(c1cc(F)cc(F)c1)N1C(=O)C2CC1CN2CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C#N
InChIInChI=1S/C26H33F2N5O4/c1-15(16-8-17(27)10-18(28)9-16)33-20-11-22(24(33)35)31(13-20)14-21(30-25(36)37-26(2,3)4)23(34)32-7-5-6-19(32)12-29/h8-10,15,19-22H,5-7,11,13-14H2,1-4H3,(H,30,36)
InChIKeyOBYFNJWXGMQIHL-UHFFFAOYSA-N
XLogP2.72
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (CID 70321537) is tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is CC(c1cc(F)cc(F)c1)N1C(=O)C2CC1CN2CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C#N.
What is the InChIKey of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is OBYFNJWXGMQIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O4/c1-15(16-8-17(27)10-18(28)9-16)33-20-11-22(24(33)35)31(13-20)14-21(30-25(36)37-26(2,3)4)23(34)32-7-5-6-19(32)12-29/h8-10,15,19-22H,5-7,11,13-14H2,1-4H3,(H,30,36).
What are the key properties of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 517.58 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[5-[1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70321537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).