4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid

C13H21NO5 — CID 14011210

IUPAC4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)CCC(=O)O
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(18)14-8-4-5-9(14)10(15)6-7-11(16)17/h9H,4-8H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeyYMOLKFGRFGSKDB-VIFPVBQESA-N
MW271.31 g/mol
LogP1.82
Rot. Bonds4

About 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid

4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid (PubChem CID 14011210) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
PubChem CID14011210
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)CCC(=O)O
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(18)14-8-4-5-9(14)10(15)6-7-11(16)17/h9H,4-8H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeyYMOLKFGRFGSKDB-VIFPVBQESA-N
XLogP1.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
CID 165464367
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate
CID 50742311
tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate
CID 162183794
tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
CID 146165167
tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 72698658
tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
tert-butyl (2S)-2-[2-(cyclopropylamino)acetyl]pyrrolidine-1-carboxylate
CID 18606692

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid (CID 14011210) is 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)CCC(=O)O.
What is the InChIKey of 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid?
The InChIKey is YMOLKFGRFGSKDB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21NO5/c1-13(2,3)19-12(18)14-8-4-5-9(14)10(15)6-7-11(16)17/h9H,4-8H2,1-3H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid?
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid has a molecular weight of 271.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 14011210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).