benzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate

C26H29NO6 — CID 134917715

IUPACbenzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate
SMILESO=C(CCCCOCc1ccccc1)C(=O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C26H29NO6/c28-23(15-7-8-17-32-18-20-10-3-1-4-11-20)24(29)25(30)27-16-9-14-22(27)26(31)33-19-21-12-5-2-6-13-21/h1-6,10-13,22H,7-9,14-19H2/t22-/m0/s1
InChIKeyYBONGBCZELEFAD-QFIPXVFZSA-N
MW451.52 g/mol
LogP3.25
Rot. Bonds12

About benzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate

benzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate (PubChem CID 134917715) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is benzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate
PubChem CID134917715
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Namebenzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate
SMILESO=C(CCCCOCc1ccccc1)C(=O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C26H29NO6/c28-23(15-7-8-17-32-18-20-10-3-1-4-11-20)24(29)25(30)27-16-9-14-22(27)26(31)33-19-21-12-5-2-6-13-21/h1-6,10-13,22H,7-9,14-19H2/t22-/m0/s1
InChIKeyYBONGBCZELEFAD-QFIPXVFZSA-N
XLogP3.25
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
Carbobenzyloxyglycylglycyl-L-proline benzyl ester
CID 297813
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
N-(Carbobenzyloxy)-DL-proline
CID 232388
N-Carbobenzoxy-L-proline-1,2-dibromoethyl ester
CID 21125184
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate (CID 134917715) is benzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate is O=C(CCCCOCc1ccccc1)C(=O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate?
The InChIKey is YBONGBCZELEFAD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29NO6/c28-23(15-7-8-17-32-18-20-10-3-1-4-11-20)24(29)25(30)27-16-9-14-22(27)26(31)33-19-21-12-5-2-6-13-21/h1-6,10-13,22H,7-9,14-19H2/t22-/m0/s1.
What are the key properties of benzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate?
benzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 3.25, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-(2,3-dioxo-7-phenylmethoxyheptanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 134917715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).