benzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate

C21H31NO4 — CID 58732140

IUPACbenzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate
SMILESCCCC(CCC)C(=O)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C)C1
InChIInChI=1S/C21H31NO4/c1-4-9-17(10-5-2)20(23)26-18-13-19(22(3)14-18)21(24)25-15-16-11-7-6-8-12-16/h6-8,11-12,17-19H,4-5,9-10,13-15H2,1-3H3/t18-,19+/m1/s1
InChIKeyYZGZPEFAWRALCC-MOPGFXCFSA-N
MW361.48 g/mol
LogP3.56
Rot. Bonds9

About benzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate

benzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate (PubChem CID 58732140) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is benzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate
PubChem CID58732140
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Namebenzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate
SMILESCCCC(CCC)C(=O)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C)C1
InChIInChI=1S/C21H31NO4/c1-4-9-17(10-5-2)20(23)26-18-13-19(22(3)14-18)21(24)25-15-16-11-7-6-8-12-16/h6-8,11-12,17-19H,4-5,9-10,13-15H2,1-3H3/t18-,19+/m1/s1
InChIKeyYZGZPEFAWRALCC-MOPGFXCFSA-N
XLogP3.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate (CID 58732140) is benzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate is CCCC(CCC)C(=O)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C)C1.
What is the InChIKey of benzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate?
The InChIKey is YZGZPEFAWRALCC-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H31NO4/c1-4-9-17(10-5-2)20(23)26-18-13-19(22(3)14-18)21(24)25-15-16-11-7-6-8-12-16/h6-8,11-12,17-19H,4-5,9-10,13-15H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of benzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate?
benzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 58732140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).