4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid

C12H21N3O5 — CID 115293086

IUPAC4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
SMILESCN(C)C(=O)CCNC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H21N3O5/c1-15(2)9(16)3-6-13-11(19)14-12(10(17)18)4-7-20-8-5-12/h3-8H2,1-2H3,(H,17,18)(H2,13,14,19)
InChIKeyIGZYWQZNAMJFFG-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.60
Rot. Bonds5

About 4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid

4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid (PubChem CID 115293086) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
PubChem CID115293086
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
SMILESCN(C)C(=O)CCNC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H21N3O5/c1-15(2)9(16)3-6-13-11(19)14-12(10(17)18)4-7-20-8-5-12/h3-8H2,1-2H3,(H,17,18)(H2,13,14,19)
InChIKeyIGZYWQZNAMJFFG-UHFFFAOYSA-N
XLogP-0.60
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
CID 115293281
4-[2-(dimethylamino)propylcarbamoylamino]oxane-4-carboxylic acid
CID 115293093
3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892666
4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid
CID 104763802
4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]oxane-4-carboxylic acid
CID 113280419
4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid
CID 82943940
4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid
CID 115521401
4-(2-cyclohexylethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292915
4-(2-phenylethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292784
3-[3-(methylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893261
4-[2-(cyclopenten-1-yl)ethylcarbamoylamino]oxane-4-carboxylic acid
CID 106178328
4-(cyclopentylmethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292855

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid (CID 115293086) is 4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid is CN(C)C(=O)CCNC(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid?
The InChIKey is IGZYWQZNAMJFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-15(2)9(16)3-6-13-11(19)14-12(10(17)18)4-7-20-8-5-12/h3-8H2,1-2H3,(H,17,18)(H2,13,14,19).
What are the key properties of 4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid?
4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of -0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115293086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).