(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid

C10H15NO4 — CID 688391

IUPAC(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=C[C@H]1C(=O)O
InChIInChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyBMIGSRMSSCUMAZ-ZETCQYMHSA-N
MW213.23 g/mol
LogP1.25
Rot. Bonds1

About (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 688391) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID688391
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=C[C@H]1C(=O)O
InChIInChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyBMIGSRMSSCUMAZ-ZETCQYMHSA-N
XLogP1.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 3504483
1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 10421270
1-Acetyl-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 549281
1-Acetyl-2-methyl-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 5459668
1-tert-butyl 2-methyl 2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 9815988
1-[(tert-butoxy)carbonyl]-2-methyl-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 10489473
(S)-N-Boc-1,2,3,6-tetrahydro-2-pyridinecarboxylic acid
CID 11368145
1-[(tert-butoxy)carbonyl]-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 67386522
1-tert-butyl 2-methyl 4-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 67387108
1-Tert-butyl 2-methyl 1,2,5,6-tetrahydropyridine-1,2-dicarboxylate
CID 102479986
1-((Tert-butoxy)carbonyl)-1,2,5,6-tetrahydropyridine-2-carboxylic acid
CID 138991303
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid
CID 90157906

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid (CID 688391) is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid is CC(C)(C)OC(=O)N1CC=C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is BMIGSRMSSCUMAZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid?
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 213.23 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 688391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).