3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid

C16H23N3O4 — CID 131934062

IUPAC3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC1CCCN(Cc2cccc(O)c2)C1
InChIInChI=1S/C16H23N3O4/c20-14-5-1-3-12(9-14)10-19-8-2-4-13(11-19)18-16(23)17-7-6-15(21)22/h1,3,5,9,13,20H,2,4,6-8,10-11H2,(H,21,22)(H2,17,18,23)
InChIKeyKPJNVPGMJRXOGS-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.13
Rot. Bonds6

About 3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid

3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid (PubChem CID 131934062) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid
PubChem CID131934062
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC1CCCN(Cc2cccc(O)c2)C1
InChIInChI=1S/C16H23N3O4/c20-14-5-1-3-12(9-14)10-19-8-2-4-13(11-19)18-16(23)17-7-6-15(21)22/h1,3,5,9,13,20H,2,4,6-8,10-11H2,(H,21,22)(H2,17,18,23)
InChIKeyKPJNVPGMJRXOGS-UHFFFAOYSA-N
XLogP1.13
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide
CID 125168473
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
1-(1-benzylpiperidin-4-yl)-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 60602821
1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 24904650
2-(4-ethoxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]acetamide
CID 125168981
N-[(3R)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4-pyrazol-1-ylbutanamide
CID 125178153
2-(4-chlorophenyl)sulfanyl-N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]acetamide
CID 131903383
N-[(3R)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 125176454
N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 131901421
N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-5-methoxy-2-methylpyridine-4-carboxamide
CID 146042653
1-[[(1-benzylpiperidin-3-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 113309373

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid (CID 131934062) is 3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)NC1CCCN(Cc2cccc(O)c2)C1.
What is the InChIKey of 3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid?
The InChIKey is KPJNVPGMJRXOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c20-14-5-1-3-12(9-14)10-19-8-2-4-13(11-19)18-16(23)17-7-6-15(21)22/h1,3,5,9,13,20H,2,4,6-8,10-11H2,(H,21,22)(H2,17,18,23).
What are the key properties of 3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid?
3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid has a molecular weight of 321.38 g/mol, XLogP of 1.13, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 131934062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).