3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

C14H20N4O5 — CID 136759225

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C14H20N4O5/c1-13(2,3)23-12(22)17-14(11(20)21)4-5-18(7-14)9-6-10(19)16-8-15-9/h6,8H,4-5,7H2,1-3H3,(H,17,22)(H,20,21)(H,15,16,19)
InChIKeyJKAYHVALTFAGDP-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.33
Rot. Bonds3

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 136759225) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID136759225
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C14H20N4O5/c1-13(2,3)23-12(22)17-14(11(20)21)4-5-18(7-14)9-6-10(19)16-8-15-9/h6,8H,4-5,7H2,1-3H3,(H,17,22)(H,20,21)(H,15,16,19)
InChIKeyJKAYHVALTFAGDP-UHFFFAOYSA-N
XLogP0.33
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 136759225) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CCN(c2cc(=O)[nH]cn2)C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is JKAYHVALTFAGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5/c1-13(2,3)23-12(22)17-14(11(20)21)4-5-18(7-14)9-6-10(19)16-8-15-9/h6,8H,4-5,7H2,1-3H3,(H,17,22)(H,20,21)(H,15,16,19).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136759225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).