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

C24H37NO5 — CID 58275615

IUPACtrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C24H37NO5/c1-5-8-9-10-11-12-17(4)22(28)25-16-19(26)13-20(25)21(27)15-24(14-18(24)6-2)23(29)30-7-3/h5-6,17-20,26H,1-2,7-16H2,3-4H3/t17-,18+,19-,20-,24+/m0/s1
InChIKeyZHRQWGHFVQPUGU-PNULUVANSA-N
MW419.56 g/mol
LogP3.44
Rot. Bonds13

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

trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 58275615) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID58275615
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Nametrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C24H37NO5/c1-5-8-9-10-11-12-17(4)22(28)25-16-19(26)13-20(25)21(27)15-24(14-18(24)6-2)23(29)30-7-3/h5-6,17-20,26H,1-2,7-16H2,3-4H3/t17-,18+,19-,20-,24+/m0/s1
InChIKeyZHRQWGHFVQPUGU-PNULUVANSA-N
XLogP3.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.44
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-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate (CID 58275615) is trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-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-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate is C=CCCCCC[C@H](C)C(=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-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is ZHRQWGHFVQPUGU-PNULUVANSA-N. The full InChI is InChI=1S/C24H37NO5/c1-5-8-9-10-11-12-17(4)22(28)25-16-19(26)13-20(25)21(27)15-24(14-18(24)6-2)23(29)30-7-3/h5-6,17-20,26H,1-2,7-16H2,3-4H3/t17-,18+,19-,20-,24+/m0/s1.
What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 419.56 g/mol, XLogP of 3.44, 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-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58275615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).