tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate

C16H21NO3 — CID 156508831

IUPACtert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(O)CC2c3ccccc3CC21
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-13-8-10-6-4-5-7-11(10)12(13)9-14(17)18/h4-7,12-14,18H,8-9H2,1-3H3
InChIKeyITSPBGKRDQVKKS-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.65
Rot. Bonds

About tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate

tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate (PubChem CID 156508831) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate
PubChem CID156508831
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(O)CC2c3ccccc3CC21
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-13-8-10-6-4-5-7-11(10)12(13)9-14(17)18/h4-7,12-14,18H,8-9H2,1-3H3
InChIKeyITSPBGKRDQVKKS-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate
CID 89059424
tert-butyl 2-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate
CID 150525384
tert-butyl 2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 68993003
tert-butyl 9,10-dimethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 71188473
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 57332592
tert-butyl N-[(1R,2R)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 164603518
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate
CID 159996731
tert-butyl (3S)-3-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146324880
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate (CID 156508831) is tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate is CC(C)(C)OC(=O)N1C(O)CC2c3ccccc3CC21.
What is the InChIKey of tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate?
The InChIKey is ITSPBGKRDQVKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-13-8-10-6-4-5-7-11(10)12(13)9-14(17)18/h4-7,12-14,18H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate?
tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate is sourced from PubChem (CID 156508831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).