[(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid

C16H15Cl2NO3 — CID 118675734

IUPAC[(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid
SMILESO=C(O)NC[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H15Cl2NO3/c17-13-7-6-11(8-14(13)18)12(9-19-16(21)22)15(20)10-4-2-1-3-5-10/h1-8,12,15,19-20H,9H2,(H,21,22)/t12-,15+/m1/s1
InChIKeyXMOCMDJLPANCEB-DOMZBBRYSA-N
MW340.21 g/mol
LogP4.08
Rot. Bonds5

About [(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid

[(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid (PubChem CID 118675734) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is [(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid
PubChem CID118675734
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name[(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid
SMILESO=C(O)NC[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H15Cl2NO3/c17-13-7-6-11(8-14(13)18)12(9-19-16(21)22)15(20)10-4-2-1-3-5-10/h1-8,12,15,19-20H,9H2,(H,21,22)/t12-,15+/m1/s1
InChIKeyXMOCMDJLPANCEB-DOMZBBRYSA-N
XLogP4.08
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methoxyphenyl)propyl]carbamic acid
CID 118675649
ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate
CID 118675481
2,2,2-trifluoro-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]acetamide
CID 118675704
1-(3,4-dichlorophenyl)-2-phenylbutan-1-ol
CID 55197519
1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 118675472
(1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol
CID 134419986
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
(R)-(3,4-dichlorophenyl)-phenylmethanol
CID 7153278
(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropan-1-ol
CID 20631903
(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol
CID 118675659
(1R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-thiophen-3-ylpropan-1-ol
CID 134419988
(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropan-1-ol;hydrochloride
CID 68765069

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid?
The IUPAC name of [(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid (CID 118675734) is [(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid.
What is the SMILES notation for [(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid?
The canonical SMILES for [(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid is O=C(O)NC[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccccc1.
What is the InChIKey of [(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid?
The InChIKey is XMOCMDJLPANCEB-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c17-13-7-6-11(8-14(13)18)12(9-19-16(21)22)15(20)10-4-2-1-3-5-10/h1-8,12,15,19-20H,9H2,(H,21,22)/t12-,15+/m1/s1.
What are the key properties of [(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid?
[(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid has a molecular weight of 340.21 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid is sourced from PubChem (CID 118675734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).