tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate

C14H18N2O4 — CID 139568880

IUPACtert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(O)ccc2C[C@H]1C(N)=O
InChIInChI=1S/C14H18N2O4/c1-14(2,3)20-13(19)16-10-7-9(17)5-4-8(10)6-11(16)12(15)18/h4-5,7,11,17H,6H2,1-3H3,(H2,15,18)/t11-/m0/s1
InChIKeyLXHRFJLPMULMGQ-NSHDSACASA-N
MW278.31 g/mol
LogP1.54
Rot. Bonds1

About tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate

tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate (PubChem CID 139568880) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate
PubChem CID139568880
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nametert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(O)ccc2C[C@H]1C(N)=O
InChIInChI=1S/C14H18N2O4/c1-14(2,3)20-13(19)16-10-7-9(17)5-4-8(10)6-11(16)12(15)18/h4-5,7,11,17H,6H2,1-3H3,(H2,15,18)/t11-/m0/s1
InChIKeyLXHRFJLPMULMGQ-NSHDSACASA-N
XLogP1.54
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-hydroxy-2-methyl-2,3-dihydroindole-1-carboxylate
CID 130067891
CID 161363253
CID 161363253
1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propan-2-yl-2,3-dihydroindole-2-carboxylic acid
CID 165438296
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate
CID 71661820
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
(2R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 175870480
ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate
CID 10134195
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate (CID 139568880) is tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2cc(O)ccc2C[C@H]1C(N)=O.
What is the InChIKey of tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate?
The InChIKey is LXHRFJLPMULMGQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2,3)20-13(19)16-10-7-9(17)5-4-8(10)6-11(16)12(15)18/h4-5,7,11,17H,6H2,1-3H3,(H2,15,18)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate?
tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 139568880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).