3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate

C17H23NO2 — CID 102895048

IUPAC3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESO=C(OCCCc1ccccc1)C1NCC2CCCC21
InChIInChI=1S/C17H23NO2/c19-17(16-15-10-4-9-14(15)12-18-16)20-11-5-8-13-6-2-1-3-7-13/h1-3,6-7,14-16,18H,4-5,8-12H2
InChIKeySEVDAWWUOIEUDS-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.55
Rot. Bonds5

About 3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate

3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 102895048) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID102895048
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESO=C(OCCCc1ccccc1)C1NCC2CCCC21
InChIInChI=1S/C17H23NO2/c19-17(16-15-10-4-9-14(15)12-18-16)20-11-5-8-13-6-2-1-3-7-13/h1-3,6-7,14-16,18H,4-5,8-12H2
InChIKeySEVDAWWUOIEUDS-UHFFFAOYSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
CID 58143130
3-phenylpropyl 3-methylpiperidine-2-carboxylate
CID 107071149
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 97358975
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 57351422
N-(2-pyridin-3-ylethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891385
2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid
CID 141152749
N-(benzenesulfonyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 103308797
tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 124564917
CID 175978198
CID 175978198
3-phenylpropyl (E)-3-cyclopentylprop-2-enoate
CID 10634969

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of 3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate (CID 102895048) is 3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for 3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for 3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is O=C(OCCCc1ccccc1)C1NCC2CCCC21.
What is the InChIKey of 3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is SEVDAWWUOIEUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c19-17(16-15-10-4-9-14(15)12-18-16)20-11-5-8-13-6-2-1-3-7-13/h1-3,6-7,14-16,18H,4-5,8-12H2.
What are the key properties of 3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate?
3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 102895048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).