tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate

C17H29NO5 — CID 135013620

IUPACtert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate
SMILESC=CCC(OC(C)=O)[C@@H]1CCC(OCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO5/c1-7-9-14(22-12(3)19)13-10-11-15(21-8-2)18(13)16(20)23-17(4,5)6/h7,13-15H,1,8-11H2,2-6H3/t13-,14?,15?/m0/s1
InChIKeyBQLMXIQJINKLHW-NFOMZHRRSA-N
MW327.42 g/mol
LogP3.26
Rot. Bonds6

About tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate

tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate (PubChem CID 135013620) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate
PubChem CID135013620
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nametert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate
SMILESC=CCC(OC(C)=O)[C@@H]1CCC(OCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO5/c1-7-9-14(22-12(3)19)13-10-11-15(21-8-2)18(13)16(20)23-17(4,5)6/h7,13-15H,1,8-11H2,2-6H3/t13-,14?,15?/m0/s1
InChIKeyBQLMXIQJINKLHW-NFOMZHRRSA-N
XLogP3.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(undec-10-enoxymethyl)pyrrolidine-1-carboxylate
CID 145965194
tert-butyl (2S)-2-(oct-7-enoxymethyl)pyrrolidine-1-carboxylate
CID 145976819
tert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 102193998
tert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate
CID 135014237
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-propan-2-yloxyhex-5-enyl]-1,3-oxazolidine-3-carboxylate
CID 176319635
tert-butyl (4S)-4-[(1R)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)hex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 176319649
tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate
CID 10061618
Tert-butyl 3-acetyloxy-2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 102097968
Methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 102097969

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate (CID 135013620) is tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate is C=CCC(OC(C)=O)[C@@H]1CCC(OCC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate?
The InChIKey is BQLMXIQJINKLHW-NFOMZHRRSA-N. The full InChI is InChI=1S/C17H29NO5/c1-7-9-14(22-12(3)19)13-10-11-15(21-8-2)18(13)16(20)23-17(4,5)6/h7,13-15H,1,8-11H2,2-6H3/t13-,14?,15?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 135013620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).