[(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate

C14H23NO3 — CID 164683830

IUPAC[(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate
SMILESC=CC[C@H]1C[C@@H](OC(=O)C(C)(C)C)CN1C(C)=O
InChIInChI=1S/C14H23NO3/c1-6-7-11-8-12(9-15(11)10(2)16)18-13(17)14(3,4)5/h6,11-12H,1,7-9H2,2-5H3/t11-,12+/m0/s1
InChIKeyHCDTXGLHJOONFG-NWDGAFQWSA-N
MW253.34 g/mol
LogP2.14
Rot. Bonds3

About [(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate

[(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate (PubChem CID 164683830) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is [(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate
PubChem CID164683830
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name[(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate
SMILESC=CC[C@H]1C[C@@H](OC(=O)C(C)(C)C)CN1C(C)=O
InChIInChI=1S/C14H23NO3/c1-6-7-11-8-12(9-15(11)10(2)16)18-13(17)14(3,4)5/h6,11-12H,1,7-9H2,2-5H3/t11-,12+/m0/s1
InChIKeyHCDTXGLHJOONFG-NWDGAFQWSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.14
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

methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 15516707
methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 11391500
[(2S,3R)-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate
CID 134925756
methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 135040870
methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 15516708
methyl (2R,3R,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate
CID 101160372
methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate
CID 101160374
tert-butyl (4R,5S)-4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 10784412
tert-butyl (4S,5R)-4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 10832056
[(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate
CID 11300502
tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 15427959
methyl (2S,4R)-4-acetyloxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 72206035

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate (CID 164683830) is [(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate is C=CC[C@H]1C[C@@H](OC(=O)C(C)(C)C)CN1C(C)=O.
What is the InChIKey of [(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate?
The InChIKey is HCDTXGLHJOONFG-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23NO3/c1-6-7-11-8-12(9-15(11)10(2)16)18-13(17)14(3,4)5/h6,11-12H,1,7-9H2,2-5H3/t11-,12+/m0/s1.
What are the key properties of [(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate?
[(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 253.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 164683830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).