benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate

C19H19Cl2NO4 — CID 54247716

IUPACbenzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](Oc2ccc(Cl)c(Cl)c2)[C@@H](O)C1
InChIInChI=1S/C19H19Cl2NO4/c20-15-7-6-14(10-16(15)21)26-18-8-9-22(11-17(18)23)19(24)25-12-13-4-2-1-3-5-13/h1-7,10,17-18,23H,8-9,11-12H2/t17-,18-/m0/s1
InChIKeyQUMBHLNRDQHDKV-ROUUACIJSA-N
MW396.27 g/mol
LogP4.14
Rot. Bonds4

About benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate

benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate (PubChem CID 54247716) has the molecular formula C19H19Cl2NO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate
PubChem CID54247716
Molecular FormulaC19H19Cl2NO4
Molecular Weight396.27 g/mol
Exact Mass395.07
IUPAC Namebenzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](Oc2ccc(Cl)c(Cl)c2)[C@@H](O)C1
InChIInChI=1S/C19H19Cl2NO4/c20-15-7-6-14(10-16(15)21)26-18-8-9-22(11-17(18)23)19(24)25-12-13-4-2-1-3-5-13/h1-7,10,17-18,23H,8-9,11-12H2/t17-,18-/m0/s1
InChIKeyQUMBHLNRDQHDKV-ROUUACIJSA-N
XLogP4.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 70544615
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
(2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440407
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
CID 155921089
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate (CID 54247716) is benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H](Oc2ccc(Cl)c(Cl)c2)[C@@H](O)C1.
What is the InChIKey of benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate?
The InChIKey is QUMBHLNRDQHDKV-ROUUACIJSA-N. The full InChI is InChI=1S/C19H19Cl2NO4/c20-15-7-6-14(10-16(15)21)26-18-8-9-22(11-17(18)23)19(24)25-12-13-4-2-1-3-5-13/h1-7,10,17-18,23H,8-9,11-12H2/t17-,18-/m0/s1.
What are the key properties of benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate?
benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate has a molecular weight of 396.27 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 54247716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).