2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid

C23H38Cl2F3N9O4 — CID 162138299

IUPAC2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2nn[nH]n2)C1.CC(C)(C)n1nnc(C2CCCC2)n1.ClCCl.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17N5O2.C10H18N4.C2HF3O2.CH2Cl2/c1-10(2,3)17-9(16)15-5-4-7(6-15)8-11-13-14-12-8;1-10(2,3)14-12-9(11-13-14)8-6-4-5-7-8;3-2(4,5)1(6)7;2-1-3/h7H,4-6H2,1-3H3,(H,11,12,13,14);8H,4-7H2,1-3H3;(H,6,7);1H2/t7-;;;/m1.../s1
InChIKeyJFUQUUSLHIXHEU-LSBIWMFESA-N
MW632.52 g/mol
LogP5.06
Rot. Bonds2

About 2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid

2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid (PubChem CID 162138299) has the molecular formula C23H38Cl2F3N9O4 and a molecular weight of 632.52 g/mol. Its IUPAC name is 2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid
PubChem CID162138299
Molecular FormulaC23H38Cl2F3N9O4
Molecular Weight632.52 g/mol
Exact Mass631.24
IUPAC Name2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2nn[nH]n2)C1.CC(C)(C)n1nnc(C2CCCC2)n1.ClCCl.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17N5O2.C10H18N4.C2HF3O2.CH2Cl2/c1-10(2,3)17-9(16)15-5-4-7(6-15)8-11-13-14-12-8;1-10(2,3)14-12-9(11-13-14)8-6-4-5-7-8;3-2(4,5)1(6)7;2-1-3/h7H,4-6H2,1-3H3,(H,11,12,13,14);8H,4-7H2,1-3H3;(H,6,7);1H2/t7-;;;/m1.../s1
InChIKeyJFUQUUSLHIXHEU-LSBIWMFESA-N
XLogP5.06
TPSA164.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.52
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-2-methyl-1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 167851854
tert-butyl N-[1-[3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclobutyl]carbamate
CID 166299406
tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate
CID 75387001
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 3-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 148649807
2-tert-butyl-5-(1-ethylpyrrolidin-3-yl)tetrazole
CID 90378801
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
CID 155904354
5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid
CID 22308523
tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 121271041
tert-butyl (3R)-3-(6-aminopyridazin-3-yl)pyrrolidine-1-carboxylate
CID 163947882
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid (CID 162138299) is 2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CC[C@@H](c2nn[nH]n2)C1.CC(C)(C)n1nnc(C2CCCC2)n1.ClCCl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid?
The InChIKey is JFUQUUSLHIXHEU-LSBIWMFESA-N. The full InChI is InChI=1S/C10H17N5O2.C10H18N4.C2HF3O2.CH2Cl2/c1-10(2,3)17-9(16)15-5-4-7(6-15)8-11-13-14-12-8;1-10(2,3)14-12-9(11-13-14)8-6-4-5-7-8;3-2(4,5)1(6)7;2-1-3/h7H,4-6H2,1-3H3,(H,11,12,13,14);8H,4-7H2,1-3H3;(H,6,7);1H2/t7-;;;/m1.../s1.
What are the key properties of 2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid?
2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid has a molecular weight of 632.52 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-cyclopentyltetrazole;tert-butyl (3R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162138299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).