3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid

C18H26N6O2 — CID 118499984

IUPAC3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@H](Cc1ccc(C2CCNC2)nc1)c1nn[nH]n1
InChIInChI=1S/C18H26N6O2/c1-18(2,3)15(17(25)26)13(16-21-23-24-22-16)8-11-4-5-14(20-9-11)12-6-7-19-10-12/h4-5,9,12-13,15,19H,6-8,10H2,1-3H3,(H,25,26)(H,21,22,23,24)/t12?,13-,15?/m0/s1
InChIKeyGIPHHIBTKVDCFQ-OWYJLGKBSA-N
MW358.45 g/mol
LogP1.74
Rot. Bonds6

About 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid

3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid (PubChem CID 118499984) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
PubChem CID118499984
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@H](Cc1ccc(C2CCNC2)nc1)c1nn[nH]n1
InChIInChI=1S/C18H26N6O2/c1-18(2,3)15(17(25)26)13(16-21-23-24-22-16)8-11-4-5-14(20-9-11)12-6-7-19-10-12/h4-5,9,12-13,15,19H,6-8,10H2,1-3H3,(H,25,26)(H,21,22,23,24)/t12?,13-,15?/m0/s1
InChIKeyGIPHHIBTKVDCFQ-OWYJLGKBSA-N
XLogP1.74
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid (CID 118499984) is 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid is CC(C)(C)C(C(=O)O)[C@H](Cc1ccc(C2CCNC2)nc1)c1nn[nH]n1.
What is the InChIKey of 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid?
The InChIKey is GIPHHIBTKVDCFQ-OWYJLGKBSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-18(2,3)15(17(25)26)13(16-21-23-24-22-16)8-11-4-5-14(20-9-11)12-6-7-19-10-12/h4-5,9,12-13,15,19H,6-8,10H2,1-3H3,(H,25,26)(H,21,22,23,24)/t12?,13-,15?/m0/s1.
What are the key properties of 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid?
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid has a molecular weight of 358.45 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid is sourced from PubChem (CID 118499984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).