benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate

C19H20ClNO4 — CID 70544615

IUPACbenzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](Oc2cccc(Cl)c2)[C@H](O)C1
InChIInChI=1S/C19H20ClNO4/c20-15-7-4-8-16(11-15)25-18-9-10-21(12-17(18)22)19(23)24-13-14-5-2-1-3-6-14/h1-8,11,17-18,22H,9-10,12-13H2/t17-,18-/m1/s1
InChIKeyJPHFFRMRXKBSDV-QZTJIDSGSA-N
MW361.83 g/mol
LogP3.49
Rot. Bonds4

About benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate

benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate (PubChem CID 70544615) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate
PubChem CID70544615
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Namebenzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](Oc2cccc(Cl)c2)[C@H](O)C1
InChIInChI=1S/C19H20ClNO4/c20-15-7-4-8-16(11-15)25-18-9-10-21(12-17(18)22)19(23)24-13-14-5-2-1-3-6-14/h1-8,11,17-18,22H,9-10,12-13H2/t17-,18-/m1/s1
InChIKeyJPHFFRMRXKBSDV-QZTJIDSGSA-N
XLogP3.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 54247716
benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate
CID 20548879
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 110076155
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
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 (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate (CID 70544615) is benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H](Oc2cccc(Cl)c2)[C@H](O)C1.
What is the InChIKey of benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate?
The InChIKey is JPHFFRMRXKBSDV-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H20ClNO4/c20-15-7-4-8-16(11-15)25-18-9-10-21(12-17(18)22)19(23)24-13-14-5-2-1-3-6-14/h1-8,11,17-18,22H,9-10,12-13H2/t17-,18-/m1/s1.
What are the key properties of benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate?
benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 70544615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).