formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol

C20H31N3O5 — CID 176952716

IUPACformic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol
SMILESCNCc1cc[nH]c(=O)c1.COc1ccc(C)cc1.O=CO.OC1CCNC1
InChIInChI=1S/C8H10O.C7H10N2O.C4H9NO.CH2O2/c1-7-3-5-8(9-2)6-4-7;1-8-5-6-2-3-9-7(10)4-6;6-4-1-2-5-3-4;2-1-3/h3-6H,1-2H3;2-4,8H,5H2,1H3,(H,9,10);4-6H,1-3H2;1H,(H,2,3)
InChIKeyZWZVQJLPHPRMOK-UHFFFAOYSA-N
MW393.48 g/mol
LogP1.14
Rot. Bonds3

About formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol

formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol (PubChem CID 176952716) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol.

Molecular Properties

Compound Nameformic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol
PubChem CID176952716
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Nameformic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol
SMILESCNCc1cc[nH]c(=O)c1.COc1ccc(C)cc1.O=CO.OC1CCNC1
InChIInChI=1S/C8H10O.C7H10N2O.C4H9NO.CH2O2/c1-7-3-5-8(9-2)6-4-7;1-8-5-6-2-3-9-7(10)4-6;6-4-1-2-5-3-4;2-1-3/h3-6H,1-2H3;2-4,8H,5H2,1H3,(H,9,10);4-6H,1-3H2;1H,(H,2,3)
InChIKeyZWZVQJLPHPRMOK-UHFFFAOYSA-N
XLogP1.14
TPSA123.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol?
The IUPAC name of formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol (CID 176952716) is formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol.
What is the SMILES notation for formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol?
The canonical SMILES for formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol is CNCc1cc[nH]c(=O)c1.COc1ccc(C)cc1.O=CO.OC1CCNC1.
What is the InChIKey of formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol?
The InChIKey is ZWZVQJLPHPRMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C7H10N2O.C4H9NO.CH2O2/c1-7-3-5-8(9-2)6-4-7;1-8-5-6-2-3-9-7(10)4-6;6-4-1-2-5-3-4;2-1-3/h3-6H,1-2H3;2-4,8H,5H2,1H3,(H,9,10);4-6H,1-3H2;1H,(H,2,3).
What are the key properties of formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol?
formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol has a molecular weight of 393.48 g/mol, XLogP of 1.14, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol is sourced from PubChem (CID 176952716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).