3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C13H20N4O4 — CID 170166062

IUPAC3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C[C@@H]1CCn2cnnc21)C(=O)O
InChIInChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)15-9(11(18)19)6-8-4-5-17-7-14-16-10(8)17/h7-9H,4-6H2,1-3H3,(H,15,20)(H,18,19)/t8-,9?/m0/s1
InChIKeySABVOANFPCTLPI-IENPIDJESA-N
MW296.33 g/mol
LogP1.13
Rot. Bonds4

About 3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170166062) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170166062
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C[C@@H]1CCn2cnnc21)C(=O)O
InChIInChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)15-9(11(18)19)6-8-4-5-17-7-14-16-10(8)17/h7-9H,4-6H2,1-3H3,(H,15,20)(H,18,19)/t8-,9?/m0/s1
InChIKeySABVOANFPCTLPI-IENPIDJESA-N
XLogP1.13
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170166062) is 3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(C[C@@H]1CCn2cnnc21)C(=O)O.
What is the InChIKey of 3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SABVOANFPCTLPI-IENPIDJESA-N. The full InChI is InChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)15-9(11(18)19)6-8-4-5-17-7-14-16-10(8)17/h7-9H,4-6H2,1-3H3,(H,15,20)(H,18,19)/t8-,9?/m0/s1.
What are the key properties of 3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 296.33 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170166062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).