tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C25H31N5O3 — CID 123854930

IUPACtert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCn1nccc1-c1ccc(CC(C#N)NC(=O)C2C3CCC(C3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H31N5O3/c1-25(2,3)33-24(32)30-20-10-9-18(14-20)22(30)23(31)28-19(15-26)13-16-5-7-17(8-6-16)21-11-12-27-29(21)4/h5-8,11-12,18-20,22H,9-10,13-14H2,1-4H3,(H,28,31)
InChIKeyPFHWVXRRBBKHMC-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.43
Rot. Bonds5

About tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123854930) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID123854930
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Nametert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCn1nccc1-c1ccc(CC(C#N)NC(=O)C2C3CCC(C3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H31N5O3/c1-25(2,3)33-24(32)30-20-10-9-18(14-20)22(30)23(31)28-19(15-26)13-16-5-7-17(8-6-16)21-11-12-27-29(21)4/h5-8,11-12,18-20,22H,9-10,13-14H2,1-4H3,(H,28,31)
InChIKeyPFHWVXRRBBKHMC-UHFFFAOYSA-N
XLogP3.43
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 89471784
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CID 130439742
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CID 89471765
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430836
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CID 123685935
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CID 90430164
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CID 123766324
tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430293

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123854930) is tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is Cn1nccc1-c1ccc(CC(C#N)NC(=O)C2C3CCC(C3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PFHWVXRRBBKHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-25(2,3)33-24(32)30-20-10-9-18(14-20)22(30)23(31)28-19(15-26)13-16-5-7-17(8-6-16)21-11-12-27-29(21)4/h5-8,11-12,18-20,22H,9-10,13-14H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 449.56 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123854930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).