(2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

C22H26N6O2 — CID 149464333

IUPAC(2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccccc1-n1nnnc1Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1
InChIInChI=1S/C22H26N6O2/c1-22(2,3)16-6-4-5-7-19(16)28-21(25-26-27-28)30-15-10-8-14(9-11-15)17-12-13-18(24-17)20(23)29/h4-11,17-18,24H,12-13H2,1-3H3,(H2,23,29)/t17-,18+/m1/s1
InChIKeyZADBSHHJOXMSGV-MSOLQXFVSA-N
MW406.49 g/mol
LogP3.03
Rot. Bonds5

About (2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

(2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 149464333) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
PubChem CID149464333
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name(2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccccc1-n1nnnc1Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1
InChIInChI=1S/C22H26N6O2/c1-22(2,3)16-6-4-5-7-19(16)28-21(25-26-27-28)30-15-10-8-14(9-11-15)17-12-13-18(24-17)20(23)29/h4-11,17-18,24H,12-13H2,1-3H3,(H2,23,29)/t17-,18+/m1/s1
InChIKeyZADBSHHJOXMSGV-MSOLQXFVSA-N
XLogP3.03
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (CID 149464333) is (2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is CC(C)(C)c1ccccc1-n1nnnc1Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1.
What is the InChIKey of (2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is ZADBSHHJOXMSGV-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-22(2,3)16-6-4-5-7-19(16)28-21(25-26-27-28)30-15-10-8-14(9-11-15)17-12-13-18(24-17)20(23)29/h4-11,17-18,24H,12-13H2,1-3H3,(H2,23,29)/t17-,18+/m1/s1.
What are the key properties of (2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
(2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[4-[1-(2-tert-butylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 149464333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).