(5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid

C10H16N2O4 — CID 171063117

IUPAC(5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)C1=CCN[C@]1(N)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-9(2,3)16-7(13)6-4-5-12-10(6,11)8(14)15/h4,12H,5,11H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyPXQHSAHHUFEIMX-JTQLQIEISA-N
MW228.25 g/mol
LogP-0.40
Rot. Bonds2

About (5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid

(5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid (PubChem CID 171063117) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid
PubChem CID171063117
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)C1=CCN[C@]1(N)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-9(2,3)16-7(13)6-4-5-12-10(6,11)8(14)15/h4,12H,5,11H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyPXQHSAHHUFEIMX-JTQLQIEISA-N
XLogP-0.40
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 69483386
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6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
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ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
tert-butyl 1,2-dihydropyridine-5-carboxylate
CID 159948262
ditert-butyl 3-oxocyclopentene-1,2-dicarboxylate
CID 10967965
CID 162139404
CID 162139404
2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid
CID 23502132
4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate
CID 58278635
tert-butyl 2,5-dihydrofuran-3-carboxylate
CID 11206018
tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11116944
tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate
CID 67400962

Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid?
The IUPAC name of (5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid (CID 171063117) is (5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid.
What is the SMILES notation for (5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid?
The canonical SMILES for (5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid is CC(C)(C)OC(=O)C1=CCN[C@]1(N)C(=O)O.
What is the InChIKey of (5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid?
The InChIKey is PXQHSAHHUFEIMX-JTQLQIEISA-N. The full InChI is InChI=1S/C10H16N2O4/c1-9(2,3)16-7(13)6-4-5-12-10(6,11)8(14)15/h4,12H,5,11H2,1-3H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid?
(5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid has a molecular weight of 228.25 g/mol, XLogP of -0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid is sourced from PubChem (CID 171063117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).