benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

C22H29NO6 — CID 102048859

IUPACbenzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCC(=O)C(=O)CCC[C@H]1CC[C@@H](CC(=O)OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO6/c1-3-19(24)20(25)11-7-10-17-12-13-18(14-21(26)28-2)23(17)22(27)29-15-16-8-5-4-6-9-16/h4-6,8-9,17-18H,3,7,10-15H2,1-2H3/t17-,18-/m0/s1
InChIKeySWULJLKKFVGUIP-ROUUACIJSA-N
MW403.48 g/mol
LogP3.44
Rot. Bonds10

About benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 102048859) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID102048859
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Namebenzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCC(=O)C(=O)CCC[C@H]1CC[C@@H](CC(=O)OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO6/c1-3-19(24)20(25)11-7-10-17-12-13-18(14-21(26)28-2)23(17)22(27)29-15-16-8-5-4-6-9-16/h4-6,8-9,17-18H,3,7,10-15H2,1-2H3/t17-,18-/m0/s1
InChIKeySWULJLKKFVGUIP-ROUUACIJSA-N
XLogP3.44
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate
CID 11493240
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 73294392
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
CID 67044013
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081
benzyl (2R,5S)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084082
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 102048859) is benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is CCC(=O)C(=O)CCC[C@H]1CC[C@@H](CC(=O)OC)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is SWULJLKKFVGUIP-ROUUACIJSA-N. The full InChI is InChI=1S/C22H29NO6/c1-3-19(24)20(25)11-7-10-17-12-13-18(14-21(26)28-2)23(17)22(27)29-15-16-8-5-4-6-9-16/h4-6,8-9,17-18H,3,7,10-15H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102048859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).