tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

C27H36FN5O4 — CID 71000325

IUPACtert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CN1C[C@@H]2CC1C(=O)N2C(C)(C)c1ccc(F)cc1)C(=O)N1CCCC1C#N
InChIInChI=1S/C27H36FN5O4/c1-26(2,3)37-25(36)30-21(23(34)32-12-6-7-19(32)14-29)16-31-15-20-13-22(31)24(35)33(20)27(4,5)17-8-10-18(28)11-9-17/h8-11,19-22H,6-7,12-13,15-16H2,1-5H3,(H,30,36)/t19?,20-,21?,22?/m0/s1
InChIKeyAJXQPMJGISVOHK-YPBFCJAHSA-N
MW513.61 g/mol
LogP2.75
Rot. Bonds6

About tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-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-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 71000325) has the molecular formula C27H36FN5O4 and a molecular weight of 513.61 g/mol. Its IUPAC name is tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-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-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
PubChem CID71000325
Molecular FormulaC27H36FN5O4
Molecular Weight513.61 g/mol
Exact Mass513.28
IUPAC Nametert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CN1C[C@@H]2CC1C(=O)N2C(C)(C)c1ccc(F)cc1)C(=O)N1CCCC1C#N
InChIInChI=1S/C27H36FN5O4/c1-26(2,3)37-25(36)30-21(23(34)32-12-6-7-19(32)14-29)16-31-15-20-13-22(31)24(35)33(20)27(4,5)17-8-10-18(28)11-9-17/h8-11,19-22H,6-7,12-13,15-16H2,1-5H3,(H,30,36)/t19?,20-,21?,22?/m0/s1
InChIKeyAJXQPMJGISVOHK-YPBFCJAHSA-N
XLogP2.75
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-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-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (CID 71000325) is tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-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-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-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-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CN1C[C@@H]2CC1C(=O)N2C(C)(C)c1ccc(F)cc1)C(=O)N1CCCC1C#N.
What is the InChIKey of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is AJXQPMJGISVOHK-YPBFCJAHSA-N. The full InChI is InChI=1S/C27H36FN5O4/c1-26(2,3)37-25(36)30-21(23(34)32-12-6-7-19(32)14-29)16-31-15-20-13-22(31)24(35)33(20)27(4,5)17-8-10-18(28)11-9-17/h8-11,19-22H,6-7,12-13,15-16H2,1-5H3,(H,30,36)/t19?,20-,21?,22?/m0/s1.
What are the key properties of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-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-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 513.61 g/mol, XLogP of 2.75, 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-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71000325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).