trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate

C23H35NO5 — CID 59497214

IUPACtrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCCCCCC(=O)N1C[C@@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C23H35NO5/c1-4-7-8-9-10-11-12-21(27)24-16-18(25)13-19(24)20(26)15-23(14-17(23)5-2)22(28)29-6-3/h4-5,17-19,25H,1-2,6-16H2,3H3/t17-,18+,19+,23-/m1/s1
InChIKeyJJYZKXNTDVUVDF-GKAYAJSDSA-N
MW405.54 g/mol
LogP3.19
Rot. Bonds13

About trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 59497214) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID59497214
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Nametrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCCCCCC(=O)N1C[C@@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C23H35NO5/c1-4-7-8-9-10-11-12-21(27)24-16-18(25)13-19(24)20(26)15-23(14-17(23)5-2)22(28)29-6-3/h4-5,17-19,25H,1-2,6-16H2,3H3/t17-,18+,19+,23-/m1/s1
InChIKeyJJYZKXNTDVUVDF-GKAYAJSDSA-N
XLogP3.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate (CID 59497214) is trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate is C=CCCCCCCC(=O)N1C[C@@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C.
What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is JJYZKXNTDVUVDF-GKAYAJSDSA-N. The full InChI is InChI=1S/C23H35NO5/c1-4-7-8-9-10-11-12-21(27)24-16-18(25)13-19(24)20(26)15-23(14-17(23)5-2)22(28)29-6-3/h4-5,17-19,25H,1-2,6-16H2,3H3/t17-,18+,19+,23-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-non-8-enoylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 59497214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).