methyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid

C11H17N3O4 — CID 175714580

IUPACmethyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)c1ccncc1.COC(N)=O
InChIInChI=1S/C9H12N2O2.C2H5NO2/c1-9(2,11-8(12)13)7-3-5-10-6-4-7;1-5-2(3)4/h3-6,11H,1-2H3,(H,12,13);1H3,(H2,3,4)
InChIKeyMRLLLMRIKHBSTD-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.30
Rot. Bonds2

About methyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid

methyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid (PubChem CID 175714580) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid.

Molecular Properties

Compound Namemethyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid
PubChem CID175714580
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Namemethyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)c1ccncc1.COC(N)=O
InChIInChI=1S/C9H12N2O2.C2H5NO2/c1-9(2,11-8(12)13)7-3-5-10-6-4-7;1-5-2(3)4/h3-6,11H,1-2H3,(H,12,13);1H3,(H2,3,4)
InChIKeyMRLLLMRIKHBSTD-UHFFFAOYSA-N
XLogP1.30
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid?
The IUPAC name of methyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid (CID 175714580) is methyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid.
What is the SMILES notation for methyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid?
The canonical SMILES for methyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid is CC(C)(NC(=O)O)c1ccncc1.COC(N)=O.
What is the InChIKey of methyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid?
The InChIKey is MRLLLMRIKHBSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.C2H5NO2/c1-9(2,11-8(12)13)7-3-5-10-6-4-7;1-5-2(3)4/h3-6,11H,1-2H3,(H,12,13);1H3,(H2,3,4).
What are the key properties of methyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid?
methyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid has a molecular weight of 255.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl carbamate;2-pyridin-4-ylpropan-2-ylcarbamic acid is sourced from PubChem (CID 175714580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).