cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate

C13H17N5O2 — CID 143395298

IUPACcyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCC1=CCCC=C1)N1CCC[C@H]1c1nn[nH]n1
InChIInChI=1S/C13H17N5O2/c19-13(20-9-10-5-2-1-3-6-10)18-8-4-7-11(18)12-14-16-17-15-12/h2,5-6,11H,1,3-4,7-9H2,(H,14,15,16,17)/t11-/m0/s1
InChIKeyANEMWTQKGAZPKU-NSHDSACASA-N
MW275.31 g/mol
LogP1.75
Rot. Bonds3

About cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate

cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 143395298) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID143395298
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCC1=CCCC=C1)N1CCC[C@H]1c1nn[nH]n1
InChIInChI=1S/C13H17N5O2/c19-13(20-9-10-5-2-1-3-6-10)18-8-4-7-11(18)12-14-16-17-15-12/h2,5-6,11H,1,3-4,7-9H2,(H,14,15,16,17)/t11-/m0/s1
InChIKeyANEMWTQKGAZPKU-NSHDSACASA-N
XLogP1.75
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate (CID 143395298) is cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate is O=C(OCC1=CCCC=C1)N1CCC[C@H]1c1nn[nH]n1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is ANEMWTQKGAZPKU-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N5O2/c19-13(20-9-10-5-2-1-3-6-10)18-8-4-7-11(18)12-14-16-17-15-12/h2,5-6,11H,1,3-4,7-9H2,(H,14,15,16,17)/t11-/m0/s1.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 143395298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).