methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate

C16H27NO4 — CID 58275613

IUPACmethyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate
SMILESC=CCCCCC[C@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C16H27NO4/c1-4-5-6-7-8-9-12(2)15(19)17-11-13(18)10-14(17)16(20)21-3/h4,12-14,18H,1,5-11H2,2-3H3/t12-,13-,14-/m0/s1
InChIKeyGEFSMALWOONHGM-IHRRRGAJSA-N
MW297.39 g/mol
LogP1.89
Rot. Bonds8

About methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate (PubChem CID 58275613) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate
PubChem CID58275613
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Namemethyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate
SMILESC=CCCCCC[C@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C16H27NO4/c1-4-5-6-7-8-9-12(2)15(19)17-11-13(18)10-14(17)16(20)21-3/h4,12-14,18H,1,5-11H2,2-3H3/t12-,13-,14-/m0/s1
InChIKeyGEFSMALWOONHGM-IHRRRGAJSA-N
XLogP1.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate (CID 58275613) is methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate is C=CCCCCC[C@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is GEFSMALWOONHGM-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H27NO4/c1-4-5-6-7-8-9-12(2)15(19)17-11-13(18)10-14(17)16(20)21-3/h4,12-14,18H,1,5-11H2,2-3H3/t12-,13-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58275613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).