4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid

C15H20N2O4 — CID 122020422

IUPAC4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCN(C(=O)NCc1ccc(C(=O)O)cc1)[C@@H]1CCC[C@H]1O
InChIInChI=1S/C15H20N2O4/c1-17(12-3-2-4-13(12)18)15(21)16-9-10-5-7-11(8-6-10)14(19)20/h5-8,12-13,18H,2-4,9H2,1H3,(H,16,21)(H,19,20)/t12-,13-/m1/s1
InChIKeyMDOUCEIHFOGSEZ-CHWSQXEVSA-N
MW292.33 g/mol
LogP1.44
Rot. Bonds4

About 4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid

4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid (PubChem CID 122020422) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid
PubChem CID122020422
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCN(C(=O)NCc1ccc(C(=O)O)cc1)[C@@H]1CCC[C@H]1O
InChIInChI=1S/C15H20N2O4/c1-17(12-3-2-4-13(12)18)15(21)16-9-10-5-7-11(8-6-10)14(19)20/h5-8,12-13,18H,2-4,9H2,1H3,(H,16,21)(H,19,20)/t12-,13-/m1/s1
InChIKeyMDOUCEIHFOGSEZ-CHWSQXEVSA-N
XLogP1.44
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 122019905
4-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]benzoic acid
CID 102633588
4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020545
1-[2-(aminomethyl)cyclopentyl]-3-benzyl-1-methylurea
CID 107654169
4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
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4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415
4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020805
4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
CID 122019975
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035
4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61204270
4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 64912854

Frequently Asked Questions

What is the IUPAC name of 4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid (CID 122020422) is 4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid is CN(C(=O)NCc1ccc(C(=O)O)cc1)[C@@H]1CCC[C@H]1O.
What is the InChIKey of 4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid?
The InChIKey is MDOUCEIHFOGSEZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-17(12-3-2-4-13(12)18)15(21)16-9-10-5-7-11(8-6-10)14(19)20/h5-8,12-13,18H,2-4,9H2,1H3,(H,16,21)(H,19,20)/t12-,13-/m1/s1.
What are the key properties of 4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid?
4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).