methyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate

C18H29NO3 — CID 135926471

IUPACmethyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate
SMILESCCCCCC/C=C\C[C@H]1CCC(/C(C(=O)OC)=C(\C)O)=N1
InChIInChI=1S/C18H29NO3/c1-4-5-6-7-8-9-10-11-15-12-13-16(19-15)17(14(2)20)18(21)22-3/h9-10,15,20H,4-8,11-13H2,1-3H3/b10-9-,17-14-/t15-/m0/s1
InChIKeyBYNPGOOWPBGOIW-JOCLWEFTSA-N
MW307.43 g/mol
LogP4.51
Rot. Bonds9

About methyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate

methyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate (PubChem CID 135926471) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is methyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate
PubChem CID135926471
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Namemethyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate
SMILESCCCCCC/C=C\C[C@H]1CCC(/C(C(=O)OC)=C(\C)O)=N1
InChIInChI=1S/C18H29NO3/c1-4-5-6-7-8-9-10-11-15-12-13-16(19-15)17(14(2)20)18(21)22-3/h9-10,15,20H,4-8,11-13H2,1-3H3/b10-9-,17-14-/t15-/m0/s1
InChIKeyBYNPGOOWPBGOIW-JOCLWEFTSA-N
XLogP4.51
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate
CID 123433506
methyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate
CID 140603194
methyl (Z)-2-[(2S)-5-propyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate
CID 140603197
ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate
CID 135428934
methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 135449048
tert-butyl (2S)-5-[(E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 135450194
5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 135451426
tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 135470386
methyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate
CID 135471810
ethyl (2S)-5-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 135497012
ethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 135511021
ethyl (Z)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate
CID 135524844

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate?
The IUPAC name of methyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate (CID 135926471) is methyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate is CCCCCC/C=C\C[C@H]1CCC(/C(C(=O)OC)=C(\C)O)=N1.
What is the InChIKey of methyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate?
The InChIKey is BYNPGOOWPBGOIW-JOCLWEFTSA-N. The full InChI is InChI=1S/C18H29NO3/c1-4-5-6-7-8-9-10-11-15-12-13-16(19-15)17(14(2)20)18(21)22-3/h9-10,15,20H,4-8,11-13H2,1-3H3/b10-9-,17-14-/t15-/m0/s1.
What are the key properties of methyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate?
methyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate has a molecular weight of 307.43 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate is sourced from PubChem (CID 135926471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).