butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate

C12H21NO2 — CID 118312112

IUPACbutyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCCCCOC(=O)C1C[C@@H]2CCC[C@@H]2N1
InChIInChI=1S/C12H21NO2/c1-2-3-7-15-12(14)11-8-9-5-4-6-10(9)13-11/h9-11,13H,2-8H2,1H3/t9-,10-,11?/m0/s1
InChIKeyFWZZJMASSAYCFW-QRHSGQBVSA-N
MW211.30 g/mol
LogP1.86
Rot. Bonds4

About butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate

butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 118312112) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebutyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
PubChem CID118312112
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namebutyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCCCCOC(=O)C1C[C@@H]2CCC[C@@H]2N1
InChIInChI=1S/C12H21NO2/c1-2-3-7-15-12(14)11-8-9-5-4-6-10(9)13-11/h9-11,13H,2-8H2,1H3/t9-,10-,11?/m0/s1
InChIKeyFWZZJMASSAYCFW-QRHSGQBVSA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate with MolForge

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Related Compounds

octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 63540162
6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 89081509
2-cyclopropylethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 106202553
2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 103284237
methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161432755
butyl (2R,6R)-6-methylpiperidine-2-carboxylate
CID 7047096
butyl (6R)-6-methylpiperidine-2-carboxylate chloride
CID 53313724
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
N-(1-methoxyhexan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119330337
N,N-dibutyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43125964
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
cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 130440929

Frequently Asked Questions

What is the IUPAC name of butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate (CID 118312112) is butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate is CCCCOC(=O)C1C[C@@H]2CCC[C@@H]2N1.
What is the InChIKey of butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is FWZZJMASSAYCFW-QRHSGQBVSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-3-7-15-12(14)11-8-9-5-4-6-10(9)13-11/h9-11,13H,2-8H2,1H3/t9-,10-,11?/m0/s1.
What are the key properties of butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 118312112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).