2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid

C16H23N3O4 — CID 87214180

IUPAC2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid
SMILESN/C(=N\O)c1ccc([C@H](O)CN2CCC[C@H](CC(=O)O)C2)cc1
InChIInChI=1S/C16H23N3O4/c17-16(18-23)13-5-3-12(4-6-13)14(20)10-19-7-1-2-11(9-19)8-15(21)22/h3-6,11,14,20,23H,1-2,7-10H2,(H2,17,18)(H,21,22)/t11-,14-/m1/s1
InChIKeyAWHWIGPJEKJEAK-BXUZGUMPSA-N
MW321.38 g/mol
LogP1.00
Rot. Bonds6

About 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid (PubChem CID 87214180) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid
PubChem CID87214180
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid
SMILESN/C(=N\O)c1ccc([C@H](O)CN2CCC[C@H](CC(=O)O)C2)cc1
InChIInChI=1S/C16H23N3O4/c17-16(18-23)13-5-3-12(4-6-13)14(20)10-19-7-1-2-11(9-19)8-15(21)22/h3-6,11,14,20,23H,1-2,7-10H2,(H2,17,18)(H,21,22)/t11-,14-/m1/s1
InChIKeyAWHWIGPJEKJEAK-BXUZGUMPSA-N
XLogP1.00
TPSA119.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate
CID 58374196
N'-hydroxy-4-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]benzenecarboximidamide
CID 141290010
ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate
CID 66955120
2-[(3R)-1-(2-methylpropyl)piperidin-3-yl]acetic acid
CID 86324356
4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 43590204
1-(4-aminophenyl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanol
CID 106586078
2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 87214236
2-[(3R)-1-[(2S)-2-[4-[5-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
CID 66955367
2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
CID 66955449
1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidine-3-carboxylic acid
CID 82215837
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]piperidin-3-yl]acetamide
CID 111565375

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid (CID 87214180) is 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid is N/C(=N\O)c1ccc([C@H](O)CN2CCC[C@H](CC(=O)O)C2)cc1.
What is the InChIKey of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid?
The InChIKey is AWHWIGPJEKJEAK-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H23N3O4/c17-16(18-23)13-5-3-12(4-6-13)14(20)10-19-7-1-2-11(9-19)8-15(21)22/h3-6,11,14,20,23H,1-2,7-10H2,(H2,17,18)(H,21,22)/t11-,14-/m1/s1.
What are the key properties of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid has a molecular weight of 321.38 g/mol, XLogP of 1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 87214180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).