tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C26H27FN4O3S — CID 90430327

IUPACtert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccsc2C#N)cc1F
InChIInChI=1S/C26H27FN4O3S/c1-26(2,3)34-25(33)31-19-7-6-17(11-19)23(31)24(32)30-18(13-28)10-16-5-4-15(12-21(16)27)20-8-9-35-22(20)14-29/h4-5,8-9,12,17-19,23H,6-7,10-11H2,1-3H3,(H,30,32)/t17-,18-,19+,23-/m0/s1
InChIKeyKCRWDIUBVZLQEQ-XWQURZDVSA-N
MW494.59 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430327) has the molecular formula C26H27FN4O3S and a molecular weight of 494.59 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430327
Molecular FormulaC26H27FN4O3S
Molecular Weight494.59 g/mol
Exact Mass494.18
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccsc2C#N)cc1F
InChIInChI=1S/C26H27FN4O3S/c1-26(2,3)34-25(33)31-19-7-6-17(11-19)23(31)24(32)30-18(13-28)10-16-5-4-15(12-21(16)27)20-8-9-35-22(20)14-29/h4-5,8-9,12,17-19,23H,6-7,10-11H2,1-3H3,(H,30,32)/t17-,18-,19+,23-/m0/s1
InChIKeyKCRWDIUBVZLQEQ-XWQURZDVSA-N
XLogP4.76
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430327) is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccsc2C#N)cc1F.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KCRWDIUBVZLQEQ-XWQURZDVSA-N. The full InChI is InChI=1S/C26H27FN4O3S/c1-26(2,3)34-25(33)31-19-7-6-17(11-19)23(31)24(32)30-18(13-28)10-16-5-4-15(12-21(16)27)20-8-9-35-22(20)14-29/h4-5,8-9,12,17-19,23H,6-7,10-11H2,1-3H3,(H,30,32)/t17-,18-,19+,23-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-cyanothiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).