benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

C15H15Cl2NO3 — CID 11012866

IUPACbenzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2CC(=O)C(Cl)(Cl)[C@H]21
InChIInChI=1S/C15H15Cl2NO3/c16-15(17)12(19)8-11-6-7-18(13(11)15)14(20)21-9-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2/t11-,13-/m0/s1
InChIKeyLJWJGEOBXRQLAZ-AAEUAGOBSA-N
MW328.19 g/mol
LogP3.16
Rot. Bonds2

About benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 11012866) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.19 g/mol. Its IUPAC name is benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
PubChem CID11012866
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Namebenzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2CC(=O)C(Cl)(Cl)[C@H]21
InChIInChI=1S/C15H15Cl2NO3/c16-15(17)12(19)8-11-6-7-18(13(11)15)14(20)21-9-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2/t11-,13-/m0/s1
InChIKeyLJWJGEOBXRQLAZ-AAEUAGOBSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11808981
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 142720701
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate
CID 172812807
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (CID 11012866) is benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H]2CC(=O)C(Cl)(Cl)[C@H]21.
What is the InChIKey of benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is LJWJGEOBXRQLAZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c16-15(17)12(19)8-11-6-7-18(13(11)15)14(20)21-9-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2/t11-,13-/m0/s1.
What are the key properties of benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 328.19 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 11012866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).