[(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid

C16H17ClN2O4 — CID 69053798

IUPAC[(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid
SMILESO=C(O)N(CCc1ccc(O)cc1)C[C@H](O)c1cncc(Cl)c1
InChIInChI=1S/C16H17ClN2O4/c17-13-7-12(8-18-9-13)15(21)10-19(16(22)23)6-5-11-1-3-14(20)4-2-11/h1-4,7-9,15,20-21H,5-6,10H2,(H,22,23)/t15-/m0/s1
InChIKeyCAMZCNCKKKWUAO-HNNXBMFYSA-N
MW336.78 g/mol
LogP2.70
Rot. Bonds6

About [(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid

[(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid (PubChem CID 69053798) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is [(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid
PubChem CID69053798
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name[(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid
SMILESO=C(O)N(CCc1ccc(O)cc1)C[C@H](O)c1cncc(Cl)c1
InChIInChI=1S/C16H17ClN2O4/c17-13-7-12(8-18-9-13)15(21)10-19(16(22)23)6-5-11-1-3-14(20)4-2-11/h1-4,7-9,15,20-21H,5-6,10H2,(H,22,23)/t15-/m0/s1
InChIKeyCAMZCNCKKKWUAO-HNNXBMFYSA-N
XLogP2.70
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid?
The IUPAC name of [(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid (CID 69053798) is [(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid.
What is the SMILES notation for [(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid?
The canonical SMILES for [(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid is O=C(O)N(CCc1ccc(O)cc1)C[C@H](O)c1cncc(Cl)c1.
What is the InChIKey of [(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid?
The InChIKey is CAMZCNCKKKWUAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c17-13-7-12(8-18-9-13)15(21)10-19(16(22)23)6-5-11-1-3-14(20)4-2-11/h1-4,7-9,15,20-21H,5-6,10H2,(H,22,23)/t15-/m0/s1.
What are the key properties of [(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid?
[(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid has a molecular weight of 336.78 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid is sourced from PubChem (CID 69053798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).