(1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C19H27N5O5S — CID 55926188

IUPAC(1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCn1nnnc1COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H27N5O5S/c1-4-5-8-23-18(20-21-22-23)12-29-19(26)17-10-15(25)11-24(17)30(27,28)16-7-6-13(2)14(3)9-16/h6-7,9,15,17,25H,4-5,8,10-12H2,1-3H3/t15?,17-/m0/s1
InChIKeyQXFHHJJVILZRCL-LWKPJOBUSA-N
MW437.52 g/mol
LogP0.96
Rot. Bonds8

About (1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

(1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55926188) has the molecular formula C19H27N5O5S and a molecular weight of 437.52 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55926188
Molecular FormulaC19H27N5O5S
Molecular Weight437.52 g/mol
Exact Mass437.17
IUPAC Name(1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCn1nnnc1COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H27N5O5S/c1-4-5-8-23-18(20-21-22-23)12-29-19(26)17-10-15(25)11-24(17)30(27,28)16-7-6-13(2)14(3)9-16/h6-7,9,15,17,25H,4-5,8,10-12H2,1-3H3/t15?,17-/m0/s1
InChIKeyQXFHHJJVILZRCL-LWKPJOBUSA-N
XLogP0.96
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55926188) is (1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is CCCCn1nnnc1COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of (1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is QXFHHJJVILZRCL-LWKPJOBUSA-N. The full InChI is InChI=1S/C19H27N5O5S/c1-4-5-8-23-18(20-21-22-23)12-29-19(26)17-10-15(25)11-24(17)30(27,28)16-7-6-13(2)14(3)9-16/h6-7,9,15,17,25H,4-5,8,10-12H2,1-3H3/t15?,17-/m0/s1.
What are the key properties of (1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
(1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55926188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).