tert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate

C28H36N6O4 — CID 126749303

IUPACtert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3CCCN(C(=O)OC(C)(C)C)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C28H36N6O4/c1-6-37-26(35)23-15-29-34(25(23)22-14-21(22)24-17-32(5)31-30-24)20-11-7-9-18(13-20)19-10-8-12-33(16-19)27(36)38-28(2,3)4/h7,9,11,13,15,17,19,21-22H,6,8,10,12,14,16H2,1-5H3/t19?,21-,22-/m1/s1
InChIKeyGLIDMUIITFOWHP-CEAUUGKZSA-N
MW520.63 g/mol
LogP4.56
Rot. Bonds6

About tert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate

tert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate (PubChem CID 126749303) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate
PubChem CID126749303
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Nametert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3CCCN(C(=O)OC(C)(C)C)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C28H36N6O4/c1-6-37-26(35)23-15-29-34(25(23)22-14-21(22)24-17-32(5)31-30-24)20-11-7-9-18(13-20)19-10-8-12-33(16-19)27(36)38-28(2,3)4/h7,9,11,13,15,17,19,21-22H,6,8,10,12,14,16H2,1-5H3/t19?,21-,22-/m1/s1
InChIKeyGLIDMUIITFOWHP-CEAUUGKZSA-N
XLogP4.56
TPSA104.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate (CID 126749303) is tert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate is CCOC(=O)c1cnn(-c2cccc(C3CCCN(C(=O)OC(C)(C)C)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.
What is the InChIKey of tert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is GLIDMUIITFOWHP-CEAUUGKZSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-6-37-26(35)23-15-29-34(25(23)22-14-21(22)24-17-32(5)31-30-24)20-11-7-9-18(13-20)19-10-8-12-33(16-19)27(36)38-28(2,3)4/h7,9,11,13,15,17,19,21-22H,6,8,10,12,14,16H2,1-5H3/t19?,21-,22-/m1/s1.
What are the key properties of tert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate?
tert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 126749303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).