4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate

C13H19NO4 — CID 6955817

IUPAC4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate
SMILESCCCc1oc(C(=O)[O-])cc1C[NH+]1CCOCC1
InChIInChI=1S/C13H19NO4/c1-2-3-11-10(8-12(18-11)13(15)16)9-14-4-6-17-7-5-14/h8H,2-7,9H2,1H3,(H,15,16)
InChIKeyYGFYCKVYNCRJHA-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.99
Rot. Bonds5

About 4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate

4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate (PubChem CID 6955817) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate.

Molecular Properties

Compound Name4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate
PubChem CID6955817
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate
SMILESCCCc1oc(C(=O)[O-])cc1C[NH+]1CCOCC1
InChIInChI=1S/C13H19NO4/c1-2-3-11-10(8-12(18-11)13(15)16)9-14-4-6-17-7-5-14/h8H,2-7,9H2,1H3,(H,15,16)
InChIKeyYGFYCKVYNCRJHA-UHFFFAOYSA-N
XLogP-0.99
TPSA66.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate
CID 6955804
4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate
CID 42182061
5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate
CID 3915419
2-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methylamino]benzoate
CID 26667820
methyl 5-(morpholin-4-ium-4-ylmethyl)furan-2-carboxylate
CID 5077998
5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate
CID 42229520
2-methyl-5-(morpholin-4-ium-4-ylmethyl)furan-3-carboxylic acid
CID 5219059
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42185100
1-[4-ethoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethanone
CID 2450170
4-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]morpholin-4-ium
CID 6935973
4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42234290
N-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate
CID 162100562

Frequently Asked Questions

What is the IUPAC name of 4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate?
The IUPAC name of 4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate (CID 6955817) is 4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate.
What is the SMILES notation for 4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate?
The canonical SMILES for 4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate is CCCc1oc(C(=O)[O-])cc1C[NH+]1CCOCC1.
What is the InChIKey of 4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate?
The InChIKey is YGFYCKVYNCRJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-3-11-10(8-12(18-11)13(15)16)9-14-4-6-17-7-5-14/h8H,2-7,9H2,1H3,(H,15,16).
What are the key properties of 4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate?
4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of -0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate is sourced from PubChem (CID 6955817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).