4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid

C20H22N4O5 — CID 122009646

IUPAC4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid
SMILESCCOC(=O)c1ccc(N2CC(NC(=O)NCc3ccc(C(=O)O)cc3)C2)nc1
InChIInChI=1S/C20H22N4O5/c1-2-29-19(27)15-7-8-17(21-10-15)24-11-16(12-24)23-20(28)22-9-13-3-5-14(6-4-13)18(25)26/h3-8,10,16H,2,9,11-12H2,1H3,(H,25,26)(H2,22,23,28)
InChIKeyWRQXLKIQYFSDPG-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.64
Rot. Bonds7

About 4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid

4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid (PubChem CID 122009646) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid
PubChem CID122009646
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid
SMILESCCOC(=O)c1ccc(N2CC(NC(=O)NCc3ccc(C(=O)O)cc3)C2)nc1
InChIInChI=1S/C20H22N4O5/c1-2-29-19(27)15-7-8-17(21-10-15)24-11-16(12-24)23-20(28)22-9-13-3-5-14(6-4-13)18(25)26/h3-8,10,16H,2,9,11-12H2,1H3,(H,25,26)(H2,22,23,28)
InChIKeyWRQXLKIQYFSDPG-UHFFFAOYSA-N
XLogP1.64
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]propanoic acid
CID 122009643
3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid
CID 122009647
ethyl 6-[4-[[(3R)-1-methylpyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate
CID 59785799
ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide
CID 120972080
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[(3S)-3-(methanesulfonamido)piperidin-1-yl]pyridine-3-carboxylate
CID 36834270
ethyl 6-[3-(5-oxaspiro[3.4]octan-7-ylamino)azetidin-1-yl]pyridine-3-carboxylate
CID 167823796
ethyl 6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 62371889
2-[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl]acetic acid
CID 79610114
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
CID 122015420
ethyl 6-[3-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]azetidin-1-yl]pyridine-3-carboxylate
CID 166209950
ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate
CID 43599506

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid (CID 122009646) is 4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid is CCOC(=O)c1ccc(N2CC(NC(=O)NCc3ccc(C(=O)O)cc3)C2)nc1.
What is the InChIKey of 4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid?
The InChIKey is WRQXLKIQYFSDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-2-29-19(27)15-7-8-17(21-10-15)24-11-16(12-24)23-20(28)22-9-13-3-5-14(6-4-13)18(25)26/h3-8,10,16H,2,9,11-12H2,1H3,(H,25,26)(H2,22,23,28).
What are the key properties of 4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid?
4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122009646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).