tert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate

C27H33N5O3 — CID 171618177

IUPACtert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)c1cccc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2Cc2nc(-c3ccccn3)nn2C)c1
InChIInChI=1S/C27H33N5O3/c1-18(33)20-10-8-9-19(13-20)14-21-16-32(26(34)35-27(2,3)4)17-22(21)15-24-29-25(30-31(24)5)23-11-6-7-12-28-23/h6-13,21-22H,14-17H2,1-5H3/t21-,22+/m0/s1
InChIKeyUGZPUUSSFOVNJD-FCHUYYIVSA-N
MW475.59 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 171618177) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID171618177
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Nametert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)c1cccc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2Cc2nc(-c3ccccn3)nn2C)c1
InChIInChI=1S/C27H33N5O3/c1-18(33)20-10-8-9-19(13-20)14-21-16-32(26(34)35-27(2,3)4)17-22(21)15-24-29-25(30-31(24)5)23-11-6-7-12-28-23/h6-13,21-22H,14-17H2,1-5H3/t21-,22+/m0/s1
InChIKeyUGZPUUSSFOVNJD-FCHUYYIVSA-N
XLogP4.35
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate (CID 171618177) is tert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate is CC(=O)c1cccc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2Cc2nc(-c3ccccn3)nn2C)c1.
What is the InChIKey of tert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is UGZPUUSSFOVNJD-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-18(33)20-10-8-9-19(13-20)14-21-16-32(26(34)35-27(2,3)4)17-22(21)15-24-29-25(30-31(24)5)23-11-6-7-12-28-23/h6-13,21-22H,14-17H2,1-5H3/t21-,22+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[(3-acetylphenyl)methyl]-4-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171618177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).