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

C20H29NO3 — CID 10426842

IUPACbenzyl (2R,5R)-2-butyl-5-(4-oxobutyl)pyrrolidine-1-carboxylate
SMILESCCCC[C@@H]1CC[C@@H](CCCC=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO3/c1-2-3-11-18-13-14-19(12-7-8-15-22)21(18)20(23)24-16-17-9-5-4-6-10-17/h4-6,9-10,15,18-19H,2-3,7-8,11-14,16H2,1H3/t18-,19-/m1/s1
InChIKeyIWOAXVDOUSEMGH-RTBURBONSA-N
MW331.46 g/mol
LogP4.72
Rot. Bonds9

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

benzyl (2R,5R)-2-butyl-5-(4-oxobutyl)pyrrolidine-1-carboxylate (PubChem CID 10426842) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is benzyl (2R,5R)-2-butyl-5-(4-oxobutyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5R)-2-butyl-5-(4-oxobutyl)pyrrolidine-1-carboxylate
PubChem CID10426842
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Namebenzyl (2R,5R)-2-butyl-5-(4-oxobutyl)pyrrolidine-1-carboxylate
SMILESCCCC[C@@H]1CC[C@@H](CCCC=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO3/c1-2-3-11-18-13-14-19(12-7-8-15-22)21(18)20(23)24-16-17-9-5-4-6-10-17/h4-6,9-10,15,18-19H,2-3,7-8,11-14,16H2,1H3/t18-,19-/m1/s1
InChIKeyIWOAXVDOUSEMGH-RTBURBONSA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Z-Pro-Prolinal
CID 122623
Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate
CID 688304
Benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3921011
Carbamic acid, (2-(2-formyl-1-pyrrolidinyl)-2-oxoethyl)-, phenylmethyl ester, (S)-
CID 3063133
(S)-1-N-Cbz-prolinamide
CID 6950961
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
(1S,2S)-benzyl 2-((S)-2-formylpyrrolidine-1-carbonyl)cyclohexanecarboxylate
CID 10246840
benzyl N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamate
CID 46877990
(S)-benzyl 2-((S)-2-formylpyrrolidine-1-carbonyl)-5-oxopyrrolidine-1-carboxylate
CID 46889307
(S)-benzyl2-((S)-2-formylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 46898083
N-Benzyloxycarbonylvalylprolinal
CID 124675
Carbamic acid, (1-((2-formyl-1-pyrrolidinyl)carbonyl)-3-methylbutyl)-, phenylmethyl ester, (S-(R*,R*))-
CID 3063134

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-2-butyl-5-(4-oxobutyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,5R)-2-butyl-5-(4-oxobutyl)pyrrolidine-1-carboxylate (CID 10426842) is benzyl (2R,5R)-2-butyl-5-(4-oxobutyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5R)-2-butyl-5-(4-oxobutyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,5R)-2-butyl-5-(4-oxobutyl)pyrrolidine-1-carboxylate is CCCC[C@@H]1CC[C@@H](CCCC=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5R)-2-butyl-5-(4-oxobutyl)pyrrolidine-1-carboxylate?
The InChIKey is IWOAXVDOUSEMGH-RTBURBONSA-N. The full InChI is InChI=1S/C20H29NO3/c1-2-3-11-18-13-14-19(12-7-8-15-22)21(18)20(23)24-16-17-9-5-4-6-10-17/h4-6,9-10,15,18-19H,2-3,7-8,11-14,16H2,1H3/t18-,19-/m1/s1.
What are the key properties of benzyl (2R,5R)-2-butyl-5-(4-oxobutyl)pyrrolidine-1-carboxylate?
benzyl (2R,5R)-2-butyl-5-(4-oxobutyl)pyrrolidine-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 4.72, 9 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-oxobutyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10426842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).