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

C20H22N6O3 — CID 155554021

IUPAC(2S,5R)-5-[4-[1-(5-methoxy-2-methylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)c(-n2nnnc2Oc2ccc([C@H]3CC[C@@H](C(N)=O)N3)cc2)c1
InChIInChI=1S/C20H22N6O3/c1-12-3-6-15(28-2)11-18(12)26-20(23-24-25-26)29-14-7-4-13(5-8-14)16-9-10-17(22-16)19(21)27/h3-8,11,16-17,22H,9-10H2,1-2H3,(H2,21,27)/t16-,17+/m1/s1
InChIKeyNDFFJWWTIMIPLS-SJORKVTESA-N
MW394.44 g/mol
LogP2.05
Rot. Bonds6

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

(2S,5R)-5-[4-[1-(5-methoxy-2-methylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 155554021) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is (2S,5R)-5-[4-[1-(5-methoxy-2-methylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-[4-[1-(5-methoxy-2-methylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
PubChem CID155554021
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name(2S,5R)-5-[4-[1-(5-methoxy-2-methylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)c(-n2nnnc2Oc2ccc([C@H]3CC[C@@H](C(N)=O)N3)cc2)c1
InChIInChI=1S/C20H22N6O3/c1-12-3-6-15(28-2)11-18(12)26-20(23-24-25-26)29-14-7-4-13(5-8-14)16-9-10-17(22-16)19(21)27/h3-8,11,16-17,22H,9-10H2,1-2H3,(H2,21,27)/t16-,17+/m1/s1
InChIKeyNDFFJWWTIMIPLS-SJORKVTESA-N
XLogP2.05
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[4-[1-(5-methoxy-2-methylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-5-[4-[1-(5-methoxy-2-methylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (CID 155554021) is (2S,5R)-5-[4-[1-(5-methoxy-2-methylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-[4-[1-(5-methoxy-2-methylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-5-[4-[1-(5-methoxy-2-methylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is COc1ccc(C)c(-n2nnnc2Oc2ccc([C@H]3CC[C@@H](C(N)=O)N3)cc2)c1.
What is the InChIKey of (2S,5R)-5-[4-[1-(5-methoxy-2-methylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is NDFFJWWTIMIPLS-SJORKVTESA-N. The full InChI is InChI=1S/C20H22N6O3/c1-12-3-6-15(28-2)11-18(12)26-20(23-24-25-26)29-14-7-4-13(5-8-14)16-9-10-17(22-16)19(21)27/h3-8,11,16-17,22H,9-10H2,1-2H3,(H2,21,27)/t16-,17+/m1/s1.
What are the key properties of (2S,5R)-5-[4-[1-(5-methoxy-2-methylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
(2S,5R)-5-[4-[1-(5-methoxy-2-methylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[4-[1-(5-methoxy-2-methylphenyl)tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155554021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).