methyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate

C12H17N5O3S — CID 43422847

IUPACmethyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C12H17N5O3S/c1-20-11(19)9-3-2-6-16(9)10(18)7-21-12-13-14-15-17(12)8-4-5-8/h8-9H,2-7H2,1H3
InChIKeyYQUYAZUUZUXEND-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.26
Rot. Bonds5

About methyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate

methyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate (PubChem CID 43422847) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is methyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate
PubChem CID43422847
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Namemethyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C12H17N5O3S/c1-20-11(19)9-3-2-6-16(9)10(18)7-21-12-13-14-15-17(12)8-4-5-8/h8-9H,2-7H2,1H3
InChIKeyYQUYAZUUZUXEND-UHFFFAOYSA-N
XLogP0.26
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate (CID 43422847) is methyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)CSc1nnnn1C1CC1.
What is the InChIKey of methyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate?
The InChIKey is YQUYAZUUZUXEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-20-11(19)9-3-2-6-16(9)10(18)7-21-12-13-14-15-17(12)8-4-5-8/h8-9H,2-7H2,1H3.
What are the key properties of methyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate has a molecular weight of 311.37 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43422847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).