cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

C13H21NO2 — CID 130440929

IUPACcyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESO=C(OC1CCC1)[C@@H]1C[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C13H21NO2/c15-13(16-10-5-3-6-10)12-8-9-4-1-2-7-11(9)14-12/h9-12,14H,1-8H2/t9-,11-,12+/m1/s1
InChIKeyCQLQNOLCFOBAOZ-JLLWLGSASA-N
MW223.32 g/mol
LogP2.00
Rot. Bonds2

About cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (PubChem CID 130440929) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namecyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
PubChem CID130440929
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namecyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESO=C(OC1CCC1)[C@@H]1C[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C13H21NO2/c15-13(16-10-5-3-6-10)12-8-9-4-1-2-7-11(9)14-12/h9-12,14H,1-8H2/t9-,11-,12+/m1/s1
InChIKeyCQLQNOLCFOBAOZ-JLLWLGSASA-N
XLogP2.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate with MolForge

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Related Compounds

(3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 64729433
methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161432755
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 6543676
2-cyclopropylethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 106202553
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 18604834
(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 57059151
(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 124506458
octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 63540162
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 118312112
6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 89081509

Frequently Asked Questions

What is the IUPAC name of cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The IUPAC name of cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (CID 130440929) is cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.
What is the SMILES notation for cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The canonical SMILES for cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is O=C(OC1CCC1)[C@@H]1C[C@H]2CCCC[C@H]2N1.
What is the InChIKey of cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The InChIKey is CQLQNOLCFOBAOZ-JLLWLGSASA-N. The full InChI is InChI=1S/C13H21NO2/c15-13(16-10-5-3-6-10)12-8-9-4-1-2-7-11(9)14-12/h9-12,14H,1-8H2/t9-,11-,12+/m1/s1.
What are the key properties of cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 130440929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).