tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate

C20H24N6O3 — CID 153497582

IUPACtert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNC(=O)c2cn(-c3cccc(C#N)c3)nn2)C1
InChIInChI=1S/C20H24N6O3/c1-20(2,3)29-19(28)25-8-7-15(12-25)11-22-18(27)17-13-26(24-23-17)16-6-4-5-14(9-16)10-21/h4-6,9,13,15H,7-8,11-12H2,1-3H3,(H,22,27)/t15-/m1/s1
InChIKeyHGFMUIVSQZNATI-OAHLLOKOSA-N
MW396.45 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 153497582) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID153497582
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Nametert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNC(=O)c2cn(-c3cccc(C#N)c3)nn2)C1
InChIInChI=1S/C20H24N6O3/c1-20(2,3)29-19(28)25-8-7-15(12-25)11-22-18(27)17-13-26(24-23-17)16-6-4-5-14(9-16)10-21/h4-6,9,13,15H,7-8,11-12H2,1-3H3,(H,22,27)/t15-/m1/s1
InChIKeyHGFMUIVSQZNATI-OAHLLOKOSA-N
XLogP2.13
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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CID 99854116
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tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
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tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate
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1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide
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tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
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tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
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1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide
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tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
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tert-butyl (3R)-3-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (CID 153497582) is tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CNC(=O)c2cn(-c3cccc(C#N)c3)nn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is HGFMUIVSQZNATI-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-20(2,3)29-19(28)25-8-7-15(12-25)11-22-18(27)17-13-26(24-23-17)16-6-4-5-14(9-16)10-21/h4-6,9,13,15H,7-8,11-12H2,1-3H3,(H,22,27)/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153497582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).