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

C24H30Cl2N4O4 — CID 175562662

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]oxy]piperidine-1-carboxylate
SMILESC=CCOc1ccc(Cl)c(Cl)c1C1Cc2nnc(OC3CCN(C(=O)OC(C)(C)C)CC3)n2C1
InChIInChI=1S/C24H30Cl2N4O4/c1-5-12-32-18-7-6-17(25)21(26)20(18)15-13-19-27-28-22(30(19)14-15)33-16-8-10-29(11-9-16)23(31)34-24(2,3)4/h5-7,15-16H,1,8-14H2,2-4H3
InChIKeyJDRVUPHAAGTZKN-UHFFFAOYSA-N
MW509.43 g/mol
LogP5.27
Rot. Bonds6

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]oxy]piperidine-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]oxy]piperidine-1-carboxylate (PubChem CID 175562662) has the molecular formula C24H30Cl2N4O4 and a molecular weight of 509.43 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]oxy]piperidine-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]oxy]piperidine-1-carboxylate
PubChem CID175562662
Molecular FormulaC24H30Cl2N4O4
Molecular Weight509.43 g/mol
Exact Mass508.16
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]oxy]piperidine-1-carboxylate
SMILESC=CCOc1ccc(Cl)c(Cl)c1C1Cc2nnc(OC3CCN(C(=O)OC(C)(C)C)CC3)n2C1
InChIInChI=1S/C24H30Cl2N4O4/c1-5-12-32-18-7-6-17(25)21(26)20(18)15-13-19-27-28-22(30(19)14-15)33-16-8-10-29(11-9-16)23(31)34-24(2,3)4/h5-7,15-16H,1,8-14H2,2-4H3
InChIKeyJDRVUPHAAGTZKN-UHFFFAOYSA-N
XLogP5.27
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]oxy]piperidine-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]-2,2-dimethylpiperidine-1-carboxylate
CID 171486632
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
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
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-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate
CID 155669689
tert-butyl 4-[(2-amino-5-chloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 170715808
3-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-4-carboxylic acid
CID 130406230
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717

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]oxy]piperidine-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]oxy]piperidine-1-carboxylate (CID 175562662) 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]oxy]piperidine-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]oxy]piperidine-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]oxy]piperidine-1-carboxylate is C=CCOc1ccc(Cl)c(Cl)c1C1Cc2nnc(OC3CCN(C(=O)OC(C)(C)C)CC3)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]oxy]piperidine-1-carboxylate?
The InChIKey is JDRVUPHAAGTZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N4O4/c1-5-12-32-18-7-6-17(25)21(26)20(18)15-13-19-27-28-22(30(19)14-15)33-16-8-10-29(11-9-16)23(31)34-24(2,3)4/h5-7,15-16H,1,8-14H2,2-4H3.
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]oxy]piperidine-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]oxy]piperidine-1-carboxylate has a molecular weight of 509.43 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 175562662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).