ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

C41H56BrN3O6 — CID 161400347

IUPACethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N)c2cc(Br)ccc2C[C@]12CC[C@@H](OC)[C@H](CC)C2.[C-]#[N+]c1ccc2c(c1)[C@@](N)(C(=O)OCC)[C@@]1(CC[C@@H](OC)[C@H](CC)C1)C2
InChIInChI=1S/C21H28N2O3.C20H28BrNO3/c1-5-14-12-20(10-9-18(14)25-4)13-15-7-8-16(23-3)11-17(15)21(20,22)19(24)26-6-2;1-4-13-11-19(9-8-17(13)24-3)12-14-6-7-15(21)10-16(14)20(19,22)18(23)25-5-2/h7-8,11,14,18H,5-6,9-10,12-13,22H2,1-2,4H3;6-7,10,13,17H,4-5,8-9,11-12,22H2,1-3H3/t14-,18-,20-,21-;13-,17-,19-,20-/m11/s1
InChIKeyVUDQTTJVEMMSMX-VKBDZQDISA-N
MW766.82 g/mol
LogP7.66
Rot. Bonds8

About ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 161400347) has the molecular formula C41H56BrN3O6 and a molecular weight of 766.82 g/mol. Its IUPAC name is ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID161400347
Molecular FormulaC41H56BrN3O6
Molecular Weight766.82 g/mol
Exact Mass765.34
IUPAC Nameethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N)c2cc(Br)ccc2C[C@]12CC[C@@H](OC)[C@H](CC)C2.[C-]#[N+]c1ccc2c(c1)[C@@](N)(C(=O)OCC)[C@@]1(CC[C@@H](OC)[C@H](CC)C1)C2
InChIInChI=1S/C21H28N2O3.C20H28BrNO3/c1-5-14-12-20(10-9-18(14)25-4)13-15-7-8-16(23-3)11-17(15)21(20,22)19(24)26-6-2;1-4-13-11-19(9-8-17(13)24-3)12-14-6-7-15(21)10-16(14)20(19,22)18(23)25-5-2/h7-8,11,14,18H,5-6,9-10,12-13,22H2,1-2,4H3;6-7,10,13,17H,4-5,8-9,11-12,22H2,1-3H3/t14-,18-,20-,21-;13-,17-,19-,20-/m11/s1
InChIKeyVUDQTTJVEMMSMX-VKBDZQDISA-N
XLogP7.66
TPSA127.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.82
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride
CID 159993916
6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 78160893
ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate
CID 90005052
CID 158561055
CID 158561055
CID 160624677
CID 160624677
lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane
CID 159590394
CID 123848774
CID 123848774
(3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol
CID 159438283
ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate
CID 116875798
6-bromo-1-ethylspiro[3H-indene-2,1'-cyclopropane]-1-ol
CID 177283981
ethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate
CID 176760383
ethyl 6-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63632055

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 161400347) is ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)[C@]1(N)c2cc(Br)ccc2C[C@]12CC[C@@H](OC)[C@H](CC)C2.[C-]#[N+]c1ccc2c(c1)[C@@](N)(C(=O)OCC)[C@@]1(CC[C@@H](OC)[C@H](CC)C1)C2.
What is the InChIKey of ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is VUDQTTJVEMMSMX-VKBDZQDISA-N. The full InChI is InChI=1S/C21H28N2O3.C20H28BrNO3/c1-5-14-12-20(10-9-18(14)25-4)13-15-7-8-16(23-3)11-17(15)21(20,22)19(24)26-6-2;1-4-13-11-19(9-8-17(13)24-3)12-14-6-7-15(21)10-16(14)20(19,22)18(23)25-5-2/h7-8,11,14,18H,5-6,9-10,12-13,22H2,1-2,4H3;6-7,10,13,17H,4-5,8-9,11-12,22H2,1-3H3/t14-,18-,20-,21-;13-,17-,19-,20-/m11/s1.
What are the key properties of ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 766.82 g/mol, XLogP of 7.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 161400347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).