ethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate

C18H24N2O3 — CID 134021879

IUPACethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCN1C[C@@H](NC(C)=O)[C@H](c2ccccc2)[C@H]1C(=O)OCC
InChIInChI=1S/C18H24N2O3/c1-4-11-20-12-15(19-13(3)21)16(14-9-7-6-8-10-14)17(20)18(22)23-5-2/h4,6-10,15-17H,1,5,11-12H2,2-3H3,(H,19,21)/t15-,16+,17+/m1/s1
InChIKeyDPNKZOZPEKJZQJ-IKGGRYGDSA-N
MW316.40 g/mol
LogP1.71
Rot. Bonds6

About ethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate

ethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 134021879) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID134021879
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nameethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCN1C[C@@H](NC(C)=O)[C@H](c2ccccc2)[C@H]1C(=O)OCC
InChIInChI=1S/C18H24N2O3/c1-4-11-20-12-15(19-13(3)21)16(14-9-7-6-8-10-14)17(20)18(22)23-5-2/h4,6-10,15-17H,1,5,11-12H2,2-3H3,(H,19,21)/t15-,16+,17+/m1/s1
InChIKeyDPNKZOZPEKJZQJ-IKGGRYGDSA-N
XLogP1.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
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,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate (CID 134021879) is ethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate is C=CCN1C[C@@H](NC(C)=O)[C@H](c2ccccc2)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is DPNKZOZPEKJZQJ-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-11-20-12-15(19-13(3)21)16(14-9-7-6-8-10-14)17(20)18(22)23-5-2/h4,6-10,15-17H,1,5,11-12H2,2-3H3,(H,19,21)/t15-,16+,17+/m1/s1.
What are the key properties of ethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate?
ethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S)-4-acetamido-3-phenyl-1-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 134021879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).