methyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate

C13H21NO4 — CID 114239147

IUPACmethyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C1(O)CC(=O)N2CCCC21
InChIInChI=1S/C13H21NO4/c1-8(2)11(12(16)18-3)13(17)7-10(15)14-6-4-5-9(13)14/h8-9,11,17H,4-7H2,1-3H3
InChIKeyUAWWCGCDQQZBOZ-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.56
Rot. Bonds3

About methyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate

methyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate (PubChem CID 114239147) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate
PubChem CID114239147
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C1(O)CC(=O)N2CCCC21
InChIInChI=1S/C13H21NO4/c1-8(2)11(12(16)18-3)13(17)7-10(15)14-6-4-5-9(13)14/h8-9,11,17H,4-7H2,1-3H3
InChIKeyUAWWCGCDQQZBOZ-UHFFFAOYSA-N
XLogP0.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhexyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884774
dimethyl 2-[(2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate
CID 134843448
dimethyl 2-[(2S,8R)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate
CID 134843449
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872195
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58500157
(2R,3S,4R)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 69134206
(2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 69135014
methyl (3S,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 88260190
methyl (1R,2S,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate
CID 10987607
methyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate
CID 11106703
Ethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)acetate
CID 82855760
Methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanoate
CID 82855878

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate?
The IUPAC name of methyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate (CID 114239147) is methyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate is COC(=O)C(C(C)C)C1(O)CC(=O)N2CCCC21.
What is the InChIKey of methyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate?
The InChIKey is UAWWCGCDQQZBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8(2)11(12(16)18-3)13(17)7-10(15)14-6-4-5-9(13)14/h8-9,11,17H,4-7H2,1-3H3.
What are the key properties of methyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate?
methyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate has a molecular weight of 255.31 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate is sourced from PubChem (CID 114239147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).