2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate

C8H10Cl3N5O2 — CID 19707093

IUPAC2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)C1CCCN1c1nn[nH]n1
InChIInChI=1S/C8H10Cl3N5O2/c9-8(10,11)4-18-6(17)5-2-1-3-16(5)7-12-14-15-13-7/h5H,1-4H2,(H,12,13,14,15)
InChIKeyZJONVQPGWQULJL-UHFFFAOYSA-N
MW314.56 g/mol
LogP1.08
Rot. Bonds3

About 2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate

2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate (PubChem CID 19707093) has the molecular formula C8H10Cl3N5O2 and a molecular weight of 314.56 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate
PubChem CID19707093
Molecular FormulaC8H10Cl3N5O2
Molecular Weight314.56 g/mol
Exact Mass312.99
IUPAC Name2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)C1CCCN1c1nn[nH]n1
InChIInChI=1S/C8H10Cl3N5O2/c9-8(10,11)4-18-6(17)5-2-1-3-16(5)7-12-14-15-13-7/h5H,1-4H2,(H,12,13,14,15)
InChIKeyZJONVQPGWQULJL-UHFFFAOYSA-N
XLogP1.08
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.56
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(5,6-diethyl-1,2,4-triazin-3-yl)pyrrolidine-2-carboxylate
CID 114985351
2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate
CID 123225420
ethyl 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)pyrrolidine-2-carboxylate
CID 62858505
ethyl 1-(5,6-diethyl-1,2,4-triazin-3-yl)piperidine-2-carboxylate
CID 105363274
2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837566
2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) pyrrolidine-1,2-dicarboxylate
CID 6425755
1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)pyrrolidine-2-carboxamide
CID 55124177
ethyl 1-(4-propoxypyrimidin-2-yl)pyrrolidine-2-carboxylate
CID 115975575
ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate
CID 107546692
2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate
CID 130196086
ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate
CID 10965477
ethyl 1-(3-ethyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylate
CID 65274919

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate (CID 19707093) is 2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate is O=C(OCC(Cl)(Cl)Cl)C1CCCN1c1nn[nH]n1.
What is the InChIKey of 2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate?
The InChIKey is ZJONVQPGWQULJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl3N5O2/c9-8(10,11)4-18-6(17)5-2-1-3-16(5)7-12-14-15-13-7/h5H,1-4H2,(H,12,13,14,15).
What are the key properties of 2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate?
2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate has a molecular weight of 314.56 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 19707093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).