methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate

C18H33NO4 — CID 175203530

IUPACmethyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCCCCC(O)N1CC(C(=O)OC)CC1=O
InChIInChI=1S/C18H33NO4/c1-3-4-5-6-7-8-9-10-11-12-16(20)19-14-15(13-17(19)21)18(22)23-2/h15-16,20H,3-14H2,1-2H3
InChIKeyBSNYCGYGVDYOMD-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.25
Rot. Bonds12

About methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 175203530) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID175203530
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Namemethyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCCCCC(O)N1CC(C(=O)OC)CC1=O
InChIInChI=1S/C18H33NO4/c1-3-4-5-6-7-8-9-10-11-12-16(20)19-14-15(13-17(19)21)18(22)23-2/h15-16,20H,3-14H2,1-2H3
InChIKeyBSNYCGYGVDYOMD-UHFFFAOYSA-N
XLogP3.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(1-hydroxybutan-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168692637
methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168692553
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanedioic acid
CID 168692750
propan-2-yl 1-decyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-nonyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 5-oxo-1-undecylpyrrolidine-3-carboxylate
CID 160622792
methyl (3S)-1-ethyl-5-oxopyrrolidine-3-carboxylate
CID 42579819
(2S)-3-cyclopropyl-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692820
methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate
CID 168692656
5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168692755
methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 94077393
methyl 1-hexylpyrrolidine-3-carboxylate
CID 79002814
(2S)-3-cyclohexyl-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692821

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate (CID 175203530) is methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate is CCCCCCCCCCCC(O)N1CC(C(=O)OC)CC1=O.
What is the InChIKey of methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BSNYCGYGVDYOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-3-4-5-6-7-8-9-10-11-12-16(20)19-14-15(13-17(19)21)18(22)23-2/h15-16,20H,3-14H2,1-2H3.
What are the key properties of methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 3.25, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 175203530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).