ethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate

C18H32N2O3 — CID 57036124

IUPACethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate
SMILESCC=C[C@@H]1C[C@@H](C(=O)OCC)N[C@H]1[C@@H](NC(C)=O)C(CC)CC
InChIInChI=1S/C18H32N2O3/c1-6-10-14-11-15(18(22)23-9-4)20-17(14)16(19-12(5)21)13(7-2)8-3/h6,10,13-17,20H,7-9,11H2,1-5H3,(H,19,21)/t14-,15+,16+,17-/m1/s1
InChIKeyHBWFHVVTPKUKQA-LTIDMASMSA-N
MW324.47 g/mol
LogP2.41
Rot. Bonds8

About ethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate

ethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate (PubChem CID 57036124) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is ethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate
PubChem CID57036124
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Nameethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate
SMILESCC=C[C@@H]1C[C@@H](C(=O)OCC)N[C@H]1[C@@H](NC(C)=O)C(CC)CC
InChIInChI=1S/C18H32N2O3/c1-6-10-14-11-15(18(22)23-9-4)20-17(14)16(19-12(5)21)13(7-2)8-3/h6,10,13-17,20H,7-9,11H2,1-5H3,(H,19,21)/t14-,15+,16+,17-/m1/s1
InChIKeyHBWFHVVTPKUKQA-LTIDMASMSA-N
XLogP2.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate (CID 57036124) is ethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate is CC=C[C@@H]1C[C@@H](C(=O)OCC)N[C@H]1[C@@H](NC(C)=O)C(CC)CC.
What is the InChIKey of ethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate?
The InChIKey is HBWFHVVTPKUKQA-LTIDMASMSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-6-10-14-11-15(18(22)23-9-4)20-17(14)16(19-12(5)21)13(7-2)8-3/h6,10,13-17,20H,7-9,11H2,1-5H3,(H,19,21)/t14-,15+,16+,17-/m1/s1.
What are the key properties of ethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate?
ethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 57036124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).