2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol

C14H21IN2O3 — CID 166868059

IUPAC2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol
SMILESOC(O)C[C@@H]1CC[C@@H](NOCc2ccccc2)CN1I
InChIInChI=1S/C14H21IN2O3/c15-17-9-12(6-7-13(17)8-14(18)19)16-20-10-11-4-2-1-3-5-11/h1-5,12-14,16,18-19H,6-10H2/t12-,13+/m1/s1
InChIKeyWQTKLFZIJMTOFR-OLZOCXBDSA-N
MW392.24 g/mol
LogP1.59
Rot. Bonds6

About 2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol

2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol (PubChem CID 166868059) has the molecular formula C14H21IN2O3 and a molecular weight of 392.24 g/mol. Its IUPAC name is 2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol
PubChem CID166868059
Molecular FormulaC14H21IN2O3
Molecular Weight392.24 g/mol
Exact Mass392.06
IUPAC Name2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol
SMILESOC(O)C[C@@H]1CC[C@@H](NOCc2ccccc2)CN1I
InChIInChI=1S/C14H21IN2O3/c15-17-9-12(6-7-13(17)8-14(18)19)16-20-10-11-4-2-1-3-5-11/h1-5,12-14,16,18-19H,6-10H2/t12-,13+/m1/s1
InChIKeyWQTKLFZIJMTOFR-OLZOCXBDSA-N
XLogP1.59
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-6-ethyl-N-phenylmethoxypiperidin-3-amine
CID 174919829
(6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 146406703
1-methyl-N-phenylmethoxypiperidin-3-amine
CID 82710116
(2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 87217278
1-phenyl-N-phenylmethoxypiperidin-4-amine
CID 106820391
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
(4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione
CID 138572239
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 87217512
1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine
CID 3839523
3,5-dimethyl-N-phenylmethoxycyclohexan-1-amine
CID 64974306
cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride
CID 131665573

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol?
The IUPAC name of 2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol (CID 166868059) is 2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol.
What is the SMILES notation for 2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol?
The canonical SMILES for 2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol is OC(O)C[C@@H]1CC[C@@H](NOCc2ccccc2)CN1I.
What is the InChIKey of 2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol?
The InChIKey is WQTKLFZIJMTOFR-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H21IN2O3/c15-17-9-12(6-7-13(17)8-14(18)19)16-20-10-11-4-2-1-3-5-11/h1-5,12-14,16,18-19H,6-10H2/t12-,13+/m1/s1.
What are the key properties of 2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol?
2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol has a molecular weight of 392.24 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol is sourced from PubChem (CID 166868059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).