benzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C23H29N3O5 — CID 156596252

IUPACbenzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
InChIKeyXXWDDQJFYNJUCB-HVTWWXFQSA-N
MW427.50 g/mol
LogP1.63
Rot. Bonds7

About benzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

benzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 156596252) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is benzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID156596252
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Namebenzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
InChIKeyXXWDDQJFYNJUCB-HVTWWXFQSA-N
XLogP1.63
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of benzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 156596252) is benzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for benzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is XXWDDQJFYNJUCB-HVTWWXFQSA-N. The full InChI is InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of benzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
benzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,3aS,6aR)-3-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 156596252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).