tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate

C17H27NO3 — CID 58908543

IUPACtert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=CCC1(CC=C)C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27NO3/c1-7-9-17(10-8-2)11-14(13(3)19)18(12-17)15(20)21-16(4,5)6/h7-8,14H,1-2,9-12H2,3-6H3/t14-/m0/s1
InChIKeySKMKEFXENNVPHK-AWEZNQCLSA-N
MW293.41 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate (PubChem CID 58908543) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate
PubChem CID58908543
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=CCC1(CC=C)C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27NO3/c1-7-9-17(10-8-2)11-14(13(3)19)18(12-17)15(20)21-16(4,5)6/h7-8,14H,1-2,9-12H2,3-6H3/t14-/m0/s1
InChIKeySKMKEFXENNVPHK-AWEZNQCLSA-N
XLogP3.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.72
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

(s)-t-Butyl 2-(3,3,5-trimethylhex-4-enoyl)pyrrolidine-1-carboxylate
CID 129830875
tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
CID 146165167
Tert-butyl 2-(pent-4-enoyl)pyrrolidine-1-carboxylate
CID 14011191
Tert-butyl 2-but-3-enoylpyrrolidine-1-carboxylate
CID 20647197
3,3-Dimethyl-1-(2-pent-4-enoylpyrrolidinyl)pentane-1,2-dione
CID 22257788
tert-butyl (3R)-2-[(2R,5R)-2-tert-butyl-5-ethenylcyclopentanecarbonyl]-3-ethenylpyrrolidine-1-carboxylate
CID 58134996
(5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one
CID 58605319
1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone
CID 58605517
Tert-butyl 2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58705416
Tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58705563
Tert-butyl 5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 58705646
tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 58908555

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate (CID 58908543) is tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate is C=CCC1(CC=C)C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The InChIKey is SKMKEFXENNVPHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27NO3/c1-7-9-17(10-8-2)11-14(13(3)19)18(12-17)15(20)21-16(4,5)6/h7-8,14H,1-2,9-12H2,3-6H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58908543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).