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

C18H27N3O4 — CID 58374196

IUPACethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(C[C@@H](O)c2ccc(/C(N)=N/O)cc2)C1
InChIInChI=1S/C18H27N3O4/c1-2-25-17(23)10-13-4-3-9-21(11-13)12-16(22)14-5-7-15(8-6-14)18(19)20-24/h5-8,13,16,22,24H,2-4,9-12H2,1H3,(H2,19,20)/t13-,16-/m1/s1
InChIKeyMQMZIJIKINPDOG-CZUORRHYSA-N
MW349.43 g/mol
LogP1.48
Rot. Bonds7

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

ethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate (PubChem CID 58374196) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate
PubChem CID58374196
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nameethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(C[C@@H](O)c2ccc(/C(N)=N/O)cc2)C1
InChIInChI=1S/C18H27N3O4/c1-2-25-17(23)10-13-4-3-9-21(11-13)12-16(22)14-5-7-15(8-6-14)18(19)20-24/h5-8,13,16,22,24H,2-4,9-12H2,1H3,(H2,19,20)/t13-,16-/m1/s1
InChIKeyMQMZIJIKINPDOG-CZUORRHYSA-N
XLogP1.48
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 87214180
ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate
CID 66955120
N'-hydroxy-4-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]benzenecarboximidamide
CID 141290010
ethyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate
CID 66955528
ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate
CID 66955526
1-(4-aminophenyl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanol
CID 106586078
ethyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-3-yl]carbamate
CID 111476618
ethyl 4-(3-ethylpiperidin-1-yl)-3-hydroxybutanoate
CID 82778322
1-(3,5-dimethylphenyl)-2-[3-(ethoxymethyl)piperidin-1-yl]ethanol
CID 111476808
4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 43590204
(2R)-2-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-yl]acetamide
CID 129489844
1-(3-aminophenyl)-2-(3-ethylpiperidin-1-yl)ethanol
CID 62265432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate (CID 58374196) is ethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate is CCOC(=O)C[C@H]1CCCN(C[C@@H](O)c2ccc(/C(N)=N/O)cc2)C1.
What is the InChIKey of ethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate?
The InChIKey is MQMZIJIKINPDOG-CZUORRHYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-2-25-17(23)10-13-4-3-9-21(11-13)12-16(22)14-5-7-15(8-6-14)18(19)20-24/h5-8,13,16,22,24H,2-4,9-12H2,1H3,(H2,19,20)/t13-,16-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate?
ethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate has a molecular weight of 349.43 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate is sourced from PubChem (CID 58374196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).