benzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate

C23H35NO3 — CID 10339327

IUPACbenzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate
SMILESCCCC[C@@H]1CC[C@@H](CCCC(=O)CCC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H35NO3/c1-3-5-13-20-16-17-21(14-9-15-22(25)10-4-2)24(20)23(26)27-18-19-11-7-6-8-12-19/h6-8,11-12,20-21H,3-5,9-10,13-18H2,1-2H3/t20-,21-/m1/s1
InChIKeyDVELONFSYOTHFB-NHCUHLMSSA-N
MW373.54 g/mol
LogP5.89
Rot. Bonds11

About benzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate

benzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate (PubChem CID 10339327) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is benzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate
PubChem CID10339327
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Namebenzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate
SMILESCCCC[C@@H]1CC[C@@H](CCCC(=O)CCC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H35NO3/c1-3-5-13-20-16-17-21(14-9-15-22(25)10-4-2)24(20)23(26)27-18-19-11-7-6-8-12-19/h6-8,11-12,20-21H,3-5,9-10,13-18H2,1-2H3/t20-,21-/m1/s1
InChIKeyDVELONFSYOTHFB-NHCUHLMSSA-N
XLogP5.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate
CID 688304
Benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3921011
7-((S)-2-((R)-3-hydroxy-4-(3-(methoxymethyl)phenyl)butyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 44409742
(S)-1-N-Cbz-prolinamide
CID 6950961
1-N-Cbz-3-pyrrolidinone
CID 561203
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
{(S)-1-[(S)-2-((S)-1-Isopropyl-2,3-dioxo-heptylcarbamoyl)-pyrrolidine-1-carbonyl]-2-methyl-propyl}-carbamic acid benzyl ester
CID 44381178
{(S)-1-[(S)-2-((S)-1-Isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-2-methyl-propyl}-carbamic acid benzyl ester
CID 44381295
3-Oxo-8-aza-bicyclo[3.2.1]octane-8-carboxylic acid benzyl ester
CID 14682535
benzyl 6-benzyl-5-oxo-5,6-dihydropyridine-1(2H)-carboxylate
CID 44413660
Benzyl 2-benzyl-3-oxopiperidine-1-carboxylate
CID 23509685
Benzyl 6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135058704

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate (CID 10339327) is benzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate is CCCC[C@@H]1CC[C@@H](CCCC(=O)CCC)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate?
The InChIKey is DVELONFSYOTHFB-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H35NO3/c1-3-5-13-20-16-17-21(14-9-15-22(25)10-4-2)24(20)23(26)27-18-19-11-7-6-8-12-19/h6-8,11-12,20-21H,3-5,9-10,13-18H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of benzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate?
benzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10339327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).