4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid

C13H17N3O4 — CID 114326744

IUPAC4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)c1ccnc(CN)c1
InChIInChI=1S/C13H17N3O4/c1-13(12(18)19)7-20-6-10(13)16-11(17)8-2-3-15-9(4-8)5-14/h2-4,10H,5-7,14H2,1H3,(H,16,17)(H,18,19)
InChIKeyOSEXNMBMDGNVDA-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.24
Rot. Bonds4

About 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid

4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 114326744) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid
PubChem CID114326744
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)c1ccnc(CN)c1
InChIInChI=1S/C13H17N3O4/c1-13(12(18)19)7-20-6-10(13)16-11(17)8-2-3-15-9(4-8)5-14/h2-4,10H,5-7,14H2,1H3,(H,16,17)(H,18,19)
InChIKeyOSEXNMBMDGNVDA-UHFFFAOYSA-N
XLogP-0.24
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-carbamoylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256427
4-[(4-hydroxybenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66254723
4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 107675005
4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66250277
4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]oxolane-3-carboxylic acid
CID 114326740
3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 66256432
4-(1H-indole-6-carbonylamino)-3-methyloxolane-3-carboxylic acid
CID 66257202
3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66256255
4-[(5-fluoropyridine-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
CID 104638322
4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 81323538
3-methyl-4-(1,3-thiazole-4-carbonylamino)oxolane-3-carboxylic acid
CID 66257204
2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 114326665

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid (CID 114326744) is 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)c1ccnc(CN)c1.
What is the InChIKey of 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is OSEXNMBMDGNVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(12(18)19)7-20-6-10(13)16-11(17)8-2-3-15-9(4-8)5-14/h2-4,10H,5-7,14H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid?
4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 114326744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).