tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate

C16H21NO3 — CID 165145719

IUPACtert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2COc3ccccc3[C@H]2C1
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(18)17-8-11-10-19-14-7-5-4-6-12(14)13(11)9-17/h4-7,11,13H,8-10H2,1-3H3/t11-,13-/m0/s1
InChIKeyRPAQBDYBUDLADH-AAEUAGOBSA-N
MW275.35 g/mol
LogP3.03
Rot. Bonds

About tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate

tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate (PubChem CID 165145719) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate
PubChem CID165145719
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2COc3ccccc3[C@H]2C1
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(18)17-8-11-10-19-14-7-5-4-6-12(14)13(11)9-17/h4-7,11,13H,8-10H2,1-3H3/t11-,13-/m0/s1
InChIKeyRPAQBDYBUDLADH-AAEUAGOBSA-N
XLogP3.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
CID 123275123
tert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
CID 91472169
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
tert-butyl (3aR,4R,8bR)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
CID 71305255
tert-butyl (3aS)-1-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridine-5-carboxylate
CID 59066110
tert-butyl 1-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridine-5-carboxylate
CID 72505578
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 156593985
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 67135442
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 57364966

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate (CID 165145719) is tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2COc3ccccc3[C@H]2C1.
What is the InChIKey of tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate?
The InChIKey is RPAQBDYBUDLADH-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)20-15(18)17-8-11-10-19-14-7-5-4-6-12(14)13(11)9-17/h4-7,11,13H,8-10H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate?
tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 165145719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).