tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate

C26H34Cl2N4O3 — CID 171486632

IUPACtert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate
SMILESC=CCOc1ccc(Cl)c(Cl)c1C1Cc2nnc(C3CCN(C(=O)OC(C)(C)C)C(C)(C)C3)n2C1
InChIInChI=1S/C26H34Cl2N4O3/c1-7-12-34-19-9-8-18(27)22(28)21(19)17-13-20-29-30-23(31(20)15-17)16-10-11-32(26(5,6)14-16)24(33)35-25(2,3)4/h7-9,16-17H,1,10-15H2,2-6H3
InChIKeyVQDIFFNJUVOQQB-UHFFFAOYSA-N
MW521.49 g/mol
LogP6.38
Rot. Bonds5

About tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate

tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 171486632) has the molecular formula C26H34Cl2N4O3 and a molecular weight of 521.49 g/mol. Its IUPAC name is tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate
PubChem CID171486632
Molecular FormulaC26H34Cl2N4O3
Molecular Weight521.49 g/mol
Exact Mass520.20
IUPAC Nametert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate
SMILESC=CCOc1ccc(Cl)c(Cl)c1C1Cc2nnc(C3CCN(C(=O)OC(C)(C)C)C(C)(C)C3)n2C1
InChIInChI=1S/C26H34Cl2N4O3/c1-7-12-34-19-9-8-18(27)22(28)21(19)17-13-20-29-30-23(31(20)15-17)16-10-11-32(26(5,6)14-16)24(33)35-25(2,3)4/h7-9,16-17H,1,10-15H2,2-6H3
InChIKeyVQDIFFNJUVOQQB-UHFFFAOYSA-N
XLogP6.38
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]oxy]piperidine-1-carboxylate
CID 175562662
tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate
CID 171486785
tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate
CID 171486717
3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol
CID 171486761
3-bromoprop-1-ene;tert-butyl N-[[2-(2,3-dichloro-6-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(2,3-dichloro-6-prop-2-enoxyphenyl)cyclopropyl]methyl]carbamate;[2-(2,3-dichloro-6-prop-2-enoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 161311611
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate
CID 156723123
tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpiperidine-1-carboxylate
CID 166543577
tert-butyl (1S,5R)-1-prop-2-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 102599076
tert-butyl 2,2-dimethyl-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate
CID 156708870
tert-butyl 4-[4-(3-aminosulfanylpyrazol-1-yl)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428627
tert-butyl 4-(6-cyclopropylpyridine-2-carbonyl)-2,2-dimethylpiperazine-1-carboxylate
CID 86688247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate (CID 171486632) is tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate is C=CCOc1ccc(Cl)c(Cl)c1C1Cc2nnc(C3CCN(C(=O)OC(C)(C)C)C(C)(C)C3)n2C1.
What is the InChIKey of tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate?
The InChIKey is VQDIFFNJUVOQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N4O3/c1-7-12-34-19-9-8-18(27)22(28)21(19)17-13-20-29-30-23(31(20)15-17)16-10-11-32(26(5,6)14-16)24(33)35-25(2,3)4/h7-9,16-17H,1,10-15H2,2-6H3.
What are the key properties of tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate?
tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 521.49 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 171486632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).