tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane

C18H25ClN2O4 — CID 154664747

IUPACtert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane
SMILESCC.Cc1nc2c3c(cc(O)c2o1)N(C(=O)OC(C)(C)C)CC3CCl
InChIInChI=1S/C16H19ClN2O4.C2H6/c1-8-18-13-12-9(6-17)7-19(15(21)23-16(2,3)4)10(12)5-11(20)14(13)22-8;1-2/h5,9,20H,6-7H2,1-4H3;1-2H3
InChIKeyIHGANJHQOXRTCP-UHFFFAOYSA-N
MW368.86 g/mol
LogP4.95
Rot. Bonds1

About tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane

tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane (PubChem CID 154664747) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane
PubChem CID154664747
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Nametert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane
SMILESCC.Cc1nc2c3c(cc(O)c2o1)N(C(=O)OC(C)(C)C)CC3CCl
InChIInChI=1S/C16H19ClN2O4.C2H6/c1-8-18-13-12-9(6-17)7-19(15(21)23-16(2,3)4)10(12)5-11(20)14(13)22-8;1-2/h5,9,20H,6-7H2,1-4H3;1-2H3
InChIKeyIHGANJHQOXRTCP-UHFFFAOYSA-N
XLogP4.95
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
CID 10664394
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone
CID 165071220
tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 164820784
tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate
CID 145158651
tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carboxylate
CID 100942015
tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10522627
tert-butyl 1-(acetyloxymethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate
CID 11279796
tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate
CID 118373088
tert-butyl (1S)-1-(chloromethyl)-6-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 10573469
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane?
The IUPAC name of tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane (CID 154664747) is tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane.
What is the SMILES notation for tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane?
The canonical SMILES for tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane is CC.Cc1nc2c3c(cc(O)c2o1)N(C(=O)OC(C)(C)C)CC3CCl.
What is the InChIKey of tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane?
The InChIKey is IHGANJHQOXRTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4.C2H6/c1-8-18-13-12-9(6-17)7-19(15(21)23-16(2,3)4)10(12)5-11(20)14(13)22-8;1-2/h5,9,20H,6-7H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane?
tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane has a molecular weight of 368.86 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane is sourced from PubChem (CID 154664747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).