(3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride

C9H12ClN5O2 — CID 94068617

IUPAC(3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride
SMILESCCCn1nnc(N2C[C@H](C(=O)Cl)CC2=O)n1
InChIInChI=1S/C9H12ClN5O2/c1-2-3-15-12-9(11-13-15)14-5-6(8(10)17)4-7(14)16/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyVEWCOSFXIBJREP-ZCFIWIBFSA-N
MW257.68 g/mol
LogP0.20
Rot. Bonds4

About (3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride

(3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride (PubChem CID 94068617) has the molecular formula C9H12ClN5O2 and a molecular weight of 257.68 g/mol. Its IUPAC name is (3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride
PubChem CID94068617
Molecular FormulaC9H12ClN5O2
Molecular Weight257.68 g/mol
Exact Mass257.07
IUPAC Name(3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride
SMILESCCCn1nnc(N2C[C@H](C(=O)Cl)CC2=O)n1
InChIInChI=1S/C9H12ClN5O2/c1-2-3-15-12-9(11-13-15)14-5-6(8(10)17)4-7(14)16/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyVEWCOSFXIBJREP-ZCFIWIBFSA-N
XLogP0.20
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-methyltetrazol-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 50879826
4-chloro-1-(2-methyltetrazol-5-yl)pyrrolidin-2-one
CID 168688452
4-hydroxy-1-(2-methyltetrazol-5-yl)pyrrolidin-2-one
CID 168702817
(3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94675569
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50874050
(3R)-1-(5-methyl-1-propylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 42580041
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075786
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-carbonyl chloride
CID 50873745
(3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 98128605
5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride
CID 50879693
ethyl 3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
CID 168696251
(3S)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 7583712

Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride?
The IUPAC name of (3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride (CID 94068617) is (3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride is CCCn1nnc(N2C[C@H](C(=O)Cl)CC2=O)n1.
What is the InChIKey of (3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride?
The InChIKey is VEWCOSFXIBJREP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H12ClN5O2/c1-2-3-15-12-9(11-13-15)14-5-6(8(10)17)4-7(14)16/h6H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of (3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride?
(3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride has a molecular weight of 257.68 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-1-(2-propyltetrazol-5-yl)pyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 94068617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).