benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate

C18H27NO3 — CID 11493240

IUPACbenzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate
SMILESCCCC[C@@H]1CCC(OCC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO3/c1-3-5-11-16-12-13-17(21-4-2)19(16)18(20)22-14-15-9-7-6-8-10-15/h6-10,16-17H,3-5,11-14H2,1-2H3/t16-,17?/m1/s1
InChIKeyOWXFYJWKYYKIGC-TZHYSIJRSA-N
MW305.42 g/mol
LogP4.34
Rot. Bonds7

About benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate

benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate (PubChem CID 11493240) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate
PubChem CID11493240
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namebenzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate
SMILESCCCC[C@@H]1CCC(OCC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO3/c1-3-5-11-16-12-13-17(21-4-2)19(16)18(20)22-14-15-9-7-6-8-10-15/h6-10,16-17H,3-5,11-14H2,1-2H3/t16-,17?/m1/s1
InChIKeyOWXFYJWKYYKIGC-TZHYSIJRSA-N
XLogP4.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465
benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 134952029
benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate
CID 71613008
benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 102048859
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 73294392
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937944
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate (CID 11493240) is benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate is CCCC[C@@H]1CCC(OCC)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate?
The InChIKey is OWXFYJWKYYKIGC-TZHYSIJRSA-N. The full InChI is InChI=1S/C18H27NO3/c1-3-5-11-16-12-13-17(21-4-2)19(16)18(20)22-14-15-9-7-6-8-10-15/h6-10,16-17H,3-5,11-14H2,1-2H3/t16-,17?/m1/s1.
What are the key properties of benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate?
benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11493240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).