tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate

C15H27NO3 — CID 59465235

IUPACtert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO)C[C@@H]2CCCCC[C@H]21
InChIInChI=1S/C15H27NO3/c1-15(2,3)19-14(18)16-12(10-17)9-11-7-5-4-6-8-13(11)16/h11-13,17H,4-10H2,1-3H3/t11-,12?,13+/m0/s1
InChIKeyKUQXLUHVYNUNHM-IAMFDIQRSA-N
MW269.38 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate

tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate (PubChem CID 59465235) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
PubChem CID59465235
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nametert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO)C[C@@H]2CCCCC[C@H]21
InChIInChI=1S/C15H27NO3/c1-15(2,3)19-14(18)16-12(10-17)9-11-7-5-4-6-8-13(11)16/h11-13,17H,4-10H2,1-3H3/t11-,12?,13+/m0/s1
InChIKeyKUQXLUHVYNUNHM-IAMFDIQRSA-N
XLogP2.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
tert-butyl 2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 76656761
tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 76841055
3-[(2R,3aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]propanoic acid
CID 167229563
methyl 2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 175911487
tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473102
tert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate
CID 23660883
tert-butyl 2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 68993003
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
tert-butyl (3aS,8aR)-2-ethyl-6-oxo-2,3,3a,4,5,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
CID 59465444
tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473107
tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 173498978

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate (CID 59465235) is tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(CO)C[C@@H]2CCCCC[C@H]21.
What is the InChIKey of tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate?
The InChIKey is KUQXLUHVYNUNHM-IAMFDIQRSA-N. The full InChI is InChI=1S/C15H27NO3/c1-15(2,3)19-14(18)16-12(10-17)9-11-7-5-4-6-8-13(11)16/h11-13,17H,4-10H2,1-3H3/t11-,12?,13+/m0/s1.
What are the key properties of tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate?
tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 59465235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).