[1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid

C20H27ClN2O5 — CID 68867047

IUPAC[1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(C(=O)C(c2ccc(O)c(Cl)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C20H27ClN2O5/c21-15-12-13(4-5-16(15)24)17(20(28)8-2-1-3-9-20)18(25)23-10-6-14(7-11-23)22-19(26)27/h4-5,12,14,17,22,24,28H,1-3,6-11H2,(H,26,27)
InChIKeyYKDFHOMNWUDXAH-UHFFFAOYSA-N
MW410.90 g/mol
LogP3.08
Rot. Bonds4

About [1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid

[1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid (PubChem CID 68867047) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is [1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid
PubChem CID68867047
Molecular FormulaC20H27ClN2O5
Molecular Weight410.90 g/mol
Exact Mass410.16
IUPAC Name[1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(C(=O)C(c2ccc(O)c(Cl)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C20H27ClN2O5/c21-15-12-13(4-5-16(15)24)17(20(28)8-2-1-3-9-20)18(25)23-10-6-14(7-11-23)22-19(26)27/h4-5,12,14,17,22,24,28H,1-3,6-11H2,(H,26,27)
InChIKeyYKDFHOMNWUDXAH-UHFFFAOYSA-N
XLogP3.08
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid (CID 68867047) is [1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(C(=O)C(c2ccc(O)c(Cl)c2)C2(O)CCCCC2)CC1.
What is the InChIKey of [1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid?
The InChIKey is YKDFHOMNWUDXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O5/c21-15-12-13(4-5-16(15)24)17(20(28)8-2-1-3-9-20)18(25)23-10-6-14(7-11-23)22-19(26)27/h4-5,12,14,17,22,24,28H,1-3,6-11H2,(H,26,27).
What are the key properties of [1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid?
[1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid has a molecular weight of 410.90 g/mol, XLogP of 3.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 68867047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).