benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate

C26H26Cl2N2O3 — CID 110076155

IUPACbenzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](O)[C@H]([C@H](Nc2cccc(Cl)c2)c2cccc(Cl)c2)C1
InChIInChI=1S/C26H26Cl2N2O3/c27-20-9-4-8-19(14-20)25(29-22-11-5-10-21(28)15-22)23-16-30(13-12-24(23)31)26(32)33-17-18-6-2-1-3-7-18/h1-11,14-15,23-25,29,31H,12-13,16-17H2/t23-,24+,25-/m1/s1
InChIKeyFVPTZRYYOUBDRC-DSNGMDLFSA-N
MW485.41 g/mol
LogP6.17
Rot. Bonds6

About benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate

benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 110076155) has the molecular formula C26H26Cl2N2O3 and a molecular weight of 485.41 g/mol. Its IUPAC name is benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID110076155
Molecular FormulaC26H26Cl2N2O3
Molecular Weight485.41 g/mol
Exact Mass484.13
IUPAC Namebenzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](O)[C@H]([C@H](Nc2cccc(Cl)c2)c2cccc(Cl)c2)C1
InChIInChI=1S/C26H26Cl2N2O3/c27-20-9-4-8-19(14-20)25(29-22-11-5-10-21(28)15-22)23-16-30(13-12-24(23)31)26(32)33-17-18-6-2-1-3-7-18/h1-11,14-15,23-25,29,31H,12-13,16-17H2/t23-,24+,25-/m1/s1
InChIKeyFVPTZRYYOUBDRC-DSNGMDLFSA-N
XLogP6.17
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 110145348
benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 110076154
benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 70544615
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate
CID 23255909
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate (CID 110076155) is benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H](O)[C@H]([C@H](Nc2cccc(Cl)c2)c2cccc(Cl)c2)C1.
What is the InChIKey of benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is FVPTZRYYOUBDRC-DSNGMDLFSA-N. The full InChI is InChI=1S/C26H26Cl2N2O3/c27-20-9-4-8-19(14-20)25(29-22-11-5-10-21(28)15-22)23-16-30(13-12-24(23)31)26(32)33-17-18-6-2-1-3-7-18/h1-11,14-15,23-25,29,31H,12-13,16-17H2/t23-,24+,25-/m1/s1.
What are the key properties of benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 485.41 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 110076155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).