benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate

C30H40N2O6 — CID 123987147

IUPACbenzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
SMILESCC=CC(=CC)COC(=O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C30H40N2O6/c1-3-12-23(4-2)21-37-29(35)25-15-10-19-31(25)27(33)17-8-9-18-28(34)32-20-11-16-26(32)30(36)38-22-24-13-6-5-7-14-24/h3-7,12-14,25-26H,8-11,15-22H2,1-2H3
InChIKeyLKFDFSLGUHQHFS-UHFFFAOYSA-N
MW524.66 g/mol
LogP4.34
Rot. Bonds12

About benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate

benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate (PubChem CID 123987147) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
PubChem CID123987147
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Namebenzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
SMILESCC=CC(=CC)COC(=O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C30H40N2O6/c1-3-12-23(4-2)21-37-29(35)25-15-10-19-31(25)27(33)17-8-9-18-28(34)32-20-11-16-26(32)30(36)38-22-24-13-6-5-7-14-24/h3-7,12-14,25-26H,8-11,15-22H2,1-2H3
InChIKeyLKFDFSLGUHQHFS-UHFFFAOYSA-N
XLogP4.34
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2S)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 95233560
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate
CID 118553508
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate (CID 123987147) is benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate is CC=CC(=CC)COC(=O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is LKFDFSLGUHQHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-3-12-23(4-2)21-37-29(35)25-15-10-19-31(25)27(33)17-8-9-18-28(34)32-20-11-16-26(32)30(36)38-22-24-13-6-5-7-14-24/h3-7,12-14,25-26H,8-11,15-22H2,1-2H3.
What are the key properties of benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate?
benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 4.34, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 123987147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).