2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid

C15H22N4O3 — CID 139599486

IUPAC2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ncc(CN2C[C@H]3CC(O)C[C@H]3C2)cn1
InChIInChI=1S/C15H22N4O3/c1-18(9-14(21)22)15-16-4-10(5-17-15)6-19-7-11-2-13(20)3-12(11)8-19/h4-5,11-13,20H,2-3,6-9H2,1H3,(H,21,22)/t11-,12+,13?
InChIKeyUPSKUYVMINTLIB-FUNVUKJBSA-N
MW306.37 g/mol
LogP0.20
Rot. Bonds5

About 2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid

2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid (PubChem CID 139599486) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
PubChem CID139599486
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ncc(CN2C[C@H]3CC(O)C[C@H]3C2)cn1
InChIInChI=1S/C15H22N4O3/c1-18(9-14(21)22)15-16-4-10(5-17-15)6-19-7-11-2-13(20)3-12(11)8-19/h4-5,11-13,20H,2-3,6-9H2,1H3,(H,21,22)/t11-,12+,13?
InChIKeyUPSKUYVMINTLIB-FUNVUKJBSA-N
XLogP0.20
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid (CID 139599486) is 2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid is CN(CC(=O)O)c1ncc(CN2C[C@H]3CC(O)C[C@H]3C2)cn1.
What is the InChIKey of 2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The InChIKey is UPSKUYVMINTLIB-FUNVUKJBSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-18(9-14(21)22)15-16-4-10(5-17-15)6-19-7-11-2-13(20)3-12(11)8-19/h4-5,11-13,20H,2-3,6-9H2,1H3,(H,21,22)/t11-,12+,13?.
What are the key properties of 2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid has a molecular weight of 306.37 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 139599486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).