1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate

C15H19NO4 — CID 7169783

IUPAC1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h5-8,12H,9H2,1-4H3/t12-/m0/s1
InChIKeyJWTYDRKOSWALHD-LBPRGKRZSA-N
MW277.32 g/mol
LogP2.53
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate (PubChem CID 7169783) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
PubChem CID7169783
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h5-8,12H,9H2,1-4H3/t12-/m0/s1
InChIKeyJWTYDRKOSWALHD-LBPRGKRZSA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl (2S)-2-[[(2S)-1-(2-methoxyethyl)-2,3-dihydroindole-2-carbonyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 10928722
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 46214621
methyl (2R)-1-(4-methoxycarbonylbenzoyl)-2,3-dihydroindole-2-carboxylate
CID 95593895
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 67873444
tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid
CID 67873962
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate
CID 22874536

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate (CID 7169783) is 1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate is COC(=O)[C@@H]1Cc2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate?
The InChIKey is JWTYDRKOSWALHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h5-8,12H,9H2,1-4H3/t12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate is sourced from PubChem (CID 7169783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).