tert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate

C27H34N6O3 — CID 70321111

IUPACtert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate
SMILESC=C(C(CN1C[C@@H]2CC1C(=O)N2c1cccc(C#N)c1)NC(=O)OC(C)(C)C)N1CC(C)CC1C#N
InChIInChI=1S/C27H34N6O3/c1-17-9-21(13-29)32(14-17)18(2)23(30-26(35)36-27(3,4)5)16-31-15-22-11-24(31)25(34)33(22)20-8-6-7-19(10-20)12-28/h6-8,10,17,21-24H,2,9,11,14-16H2,1,3-5H3,(H,30,35)/t17?,21?,22-,23?,24?/m0/s1
InChIKeyWCTIPOANZULZKN-FDTVPEHPSA-N
MW490.61 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate

tert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate (PubChem CID 70321111) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is tert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate
PubChem CID70321111
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Nametert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate
SMILESC=C(C(CN1C[C@@H]2CC1C(=O)N2c1cccc(C#N)c1)NC(=O)OC(C)(C)C)N1CC(C)CC1C#N
InChIInChI=1S/C27H34N6O3/c1-17-9-21(13-29)32(14-17)18(2)23(30-26(35)36-27(3,4)5)16-31-15-22-11-24(31)25(34)33(22)20-8-6-7-19(10-20)12-28/h6-8,10,17,21-24H,2,9,11,14-16H2,1,3-5H3,(H,30,35)/t17?,21?,22-,23?,24?/m0/s1
InChIKeyWCTIPOANZULZKN-FDTVPEHPSA-N
XLogP2.99
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate (CID 70321111) is tert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate is C=C(C(CN1C[C@@H]2CC1C(=O)N2c1cccc(C#N)c1)NC(=O)OC(C)(C)C)N1CC(C)CC1C#N.
What is the InChIKey of tert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate?
The InChIKey is WCTIPOANZULZKN-FDTVPEHPSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-17-9-21(13-29)32(14-17)18(2)23(30-26(35)36-27(3,4)5)16-31-15-22-11-24(31)25(34)33(22)20-8-6-7-19(10-20)12-28/h6-8,10,17,21-24H,2,9,11,14-16H2,1,3-5H3,(H,30,35)/t17?,21?,22-,23?,24?/m0/s1.
What are the key properties of tert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate?
tert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate has a molecular weight of 490.61 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate is sourced from PubChem (CID 70321111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).