4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid

C18H23N3O5 — CID 122014707

IUPAC4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid
SMILESO=C1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)C(C2CCCO2)N1
InChIInChI=1S/C18H23N3O5/c22-15-8-7-13(16(21-15)14-2-1-9-26-14)20-18(25)19-10-11-3-5-12(6-4-11)17(23)24/h3-6,13-14,16H,1-2,7-10H2,(H,21,22)(H,23,24)(H2,19,20,25)
InChIKeyMYUIMVKVHNHWET-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.01
Rot. Bonds5

About 4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid

4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid (PubChem CID 122014707) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid
PubChem CID122014707
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid
SMILESO=C1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)C(C2CCCO2)N1
InChIInChI=1S/C18H23N3O5/c22-15-8-7-13(16(21-15)14-2-1-9-26-14)20-18(25)19-10-11-3-5-12(6-4-11)17(23)24/h3-6,13-14,16H,1-2,7-10H2,(H,21,22)(H,23,24)(H2,19,20,25)
InChIKeyMYUIMVKVHNHWET-UHFFFAOYSA-N
XLogP1.01
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

1,1-dimethyl-3-[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]urea
CID 136543336
4-[[[(1R,2R)-2-methoxycyclopentyl]carbamoylamino]methyl]benzoic acid
CID 122016522
1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 97226923
4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122010133
4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122009360
5-(dimethylamino)-N-[(2S,3R)-6-oxo-2-[(2S)-oxolan-2-yl]piperidin-3-yl]pyrazine-2-carboxamide
CID 129345384
4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid
CID 122020735
4-[[[(2R)-oxolan-2-yl]methylcarbamothioylamino]methyl]benzoic acid
CID 970287
4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
CID 2955391
4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 122008177
4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122005360
4-[[(2-cyclohexylmorpholine-4-carbonyl)amino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid (CID 122014707) is 4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid is O=C1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)C(C2CCCO2)N1.
What is the InChIKey of 4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid?
The InChIKey is MYUIMVKVHNHWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-15-8-7-13(16(21-15)14-2-1-9-26-14)20-18(25)19-10-11-3-5-12(6-4-11)17(23)24/h3-6,13-14,16H,1-2,7-10H2,(H,21,22)(H,23,24)(H2,19,20,25).
What are the key properties of 4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid?
4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122014707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).