tert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate

C23H33ClN6O3 — CID 86723926

IUPACtert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)[C@@H](CN=[N+]=[N-])CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33ClN6O3/c1-15-11-28(17(10-26-27-25)12-29(15)21(32)33-22(2,3)4)13-20(31)30-14-23(5,6)18-8-7-16(24)9-19(18)30/h7-9,15,17H,10-14H2,1-6H3/t15-,17+/m1/s1
InChIKeyCFTZVKGEUICTAU-WBVHZDCISA-N
MW477.01 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 86723926) has the molecular formula C23H33ClN6O3 and a molecular weight of 477.01 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
PubChem CID86723926
Molecular FormulaC23H33ClN6O3
Molecular Weight477.01 g/mol
Exact Mass476.23
IUPAC Nametert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)[C@@H](CN=[N+]=[N-])CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33ClN6O3/c1-15-11-28(17(10-26-27-25)12-29(15)21(32)33-22(2,3)4)13-20(31)30-14-23(5,6)18-8-7-16(24)9-19(18)30/h7-9,15,17H,10-14H2,1-6H3/t15-,17+/m1/s1
InChIKeyCFTZVKGEUICTAU-WBVHZDCISA-N
XLogP4.58
TPSA101.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,5R)-4-[2-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155407980
tert-butyl (2R,5R)-4-[2-(6-cyano-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155408031
1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 155417826
tert-butyl (2R,5R)-4-[2-(6-cyclohexyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 70980573
tert-butyl (2R,5R)-4-[2-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155408000
tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155408276
tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155408148
tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-oxopyrrolidin-1-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155407905
tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90232017
tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 86724042
tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 155408040
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 140768784

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate (CID 86723926) is tert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)[C@@H](CN=[N+]=[N-])CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is CFTZVKGEUICTAU-WBVHZDCISA-N. The full InChI is InChI=1S/C23H33ClN6O3/c1-15-11-28(17(10-26-27-25)12-29(15)21(32)33-22(2,3)4)13-20(31)30-14-23(5,6)18-8-7-16(24)9-19(18)30/h7-9,15,17H,10-14H2,1-6H3/t15-,17+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 477.01 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86723926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).