tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate

C26H34N6O6 — CID 173488485

IUPACtert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](c2nnn(-c3ccc(OC)cc3)n2)CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C26H34N6O6/c1-7-17-14-26(17,23(34)37-8-2)27-22(33)20-13-16(15-31(20)24(35)38-25(3,4)5)21-28-30-32(29-21)18-9-11-19(36-6)12-10-18/h7,9-12,16-17,20H,1,8,13-15H2,2-6H3,(H,27,33)/t16-,17-,20+,26+/m1/s1
InChIKeyPRRYEIAWRZXTJZ-HVIULFBWSA-N
MW526.59 g/mol
LogP2.39
Rot. Bonds8

About tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 173488485) has the molecular formula C26H34N6O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID173488485
Molecular FormulaC26H34N6O6
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Nametert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](c2nnn(-c3ccc(OC)cc3)n2)CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C26H34N6O6/c1-7-17-14-26(17,23(34)37-8-2)27-22(33)20-13-16(15-31(20)24(35)38-25(3,4)5)21-28-30-32(29-21)18-9-11-19(36-6)12-10-18/h7,9-12,16-17,20H,1,8,13-15H2,2-6H3,(H,27,33)/t16-,17-,20+,26+/m1/s1
InChIKeyPRRYEIAWRZXTJZ-HVIULFBWSA-N
XLogP2.39
TPSA137.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate (CID 173488485) is tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate is C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](c2nnn(-c3ccc(OC)cc3)n2)CN1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is PRRYEIAWRZXTJZ-HVIULFBWSA-N. The full InChI is InChI=1S/C26H34N6O6/c1-7-17-14-26(17,23(34)37-8-2)27-22(33)20-13-16(15-31(20)24(35)38-25(3,4)5)21-28-30-32(29-21)18-9-11-19(36-6)12-10-18/h7,9-12,16-17,20H,1,8,13-15H2,2-6H3,(H,27,33)/t16-,17-,20+,26+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 526.59 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 173488485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).