tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate

C16H29NO3 — CID 142237925

IUPACtert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1CN(C(=O)OC(C)(C)C)C(COC)C1CC
InChIInChI=1S/C16H29NO3/c1-7-9-12-10-17(15(18)20-16(3,4)5)14(11-19-6)13(12)8-2/h7,12-14H,1,8-11H2,2-6H3
InChIKeySNMDXNXYVXEUMA-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 142237925) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID142237925
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1CN(C(=O)OC(C)(C)C)C(COC)C1CC
InChIInChI=1S/C16H29NO3/c1-7-9-12-10-17(15(18)20-16(3,4)5)14(11-19-6)13(12)8-2/h7,12-14H,1,8-11H2,2-6H3
InChIKeySNMDXNXYVXEUMA-UHFFFAOYSA-N
XLogP3.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
tert-butyl (2R,3R)-3-(aminomethyl)-2-ethylazetidine-1-carboxylate
CID 163850757
tert-butyl (2R,3R)-3-ethyl-2-propylazetidine-1-carboxylate
CID 130927966
1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11460327
tert-butyl (3S,4R)-3-amino-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155675762
tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 101127168
tert-butyl 3-formyloxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 130367334
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one
CID 155324931
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate
CID 163952145
tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 156802017

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate (CID 142237925) is tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate is C=CCC1CN(C(=O)OC(C)(C)C)C(COC)C1CC.
What is the InChIKey of tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is SNMDXNXYVXEUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-7-9-12-10-17(15(18)20-16(3,4)5)14(11-19-6)13(12)8-2/h7,12-14H,1,8-11H2,2-6H3.
What are the key properties of tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142237925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).