(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate

C12H18N2O4 — CID 79620796

IUPAC(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)C(C)(C)COC(=O)c1cc(N)cn1C
InChIInChI=1S/C12H18N2O4/c1-12(2,11(16)17-4)7-18-10(15)9-5-8(13)6-14(9)3/h5-6H,7,13H2,1-4H3
InChIKeyHWIKFAWUQUWWDN-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.96
Rot. Bonds4

About (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate

(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate (PubChem CID 79620796) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate
PubChem CID79620796
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)C(C)(C)COC(=O)c1cc(N)cn1C
InChIInChI=1S/C12H18N2O4/c1-12(2,11(16)17-4)7-18-10(15)9-5-8(13)6-14(9)3/h5-6H,7,13H2,1-4H3
InChIKeyHWIKFAWUQUWWDN-UHFFFAOYSA-N
XLogP0.96
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate?
The IUPAC name of (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate (CID 79620796) is (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate?
The canonical SMILES for (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate is COC(=O)C(C)(C)COC(=O)c1cc(N)cn1C.
What is the InChIKey of (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate?
The InChIKey is HWIKFAWUQUWWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,11(16)17-4)7-18-10(15)9-5-8(13)6-14(9)3/h5-6H,7,13H2,1-4H3.
What are the key properties of (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate?
(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 79620796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).