[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate

C18H26Cl2N2O3 — CID 154851177

IUPAC[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCC1CCCCN1C[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H26Cl2N2O3/c1-12(2)21-18(24)25-11-14-5-3-4-8-22(14)10-17(23)13-6-7-15(19)16(20)9-13/h6-7,9,12,14,17,23H,3-5,8,10-11H2,1-2H3,(H,21,24)/t14?,17-/m0/s1
InChIKeyUEYUQVQYJATCAY-JRZJBTRGSA-N
MW389.32 g/mol
LogP4.02
Rot. Bonds6

About [1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate

[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate (PubChem CID 154851177) has the molecular formula C18H26Cl2N2O3 and a molecular weight of 389.32 g/mol. Its IUPAC name is [1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate
PubChem CID154851177
Molecular FormulaC18H26Cl2N2O3
Molecular Weight389.32 g/mol
Exact Mass388.13
IUPAC Name[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCC1CCCCN1C[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H26Cl2N2O3/c1-12(2)21-18(24)25-11-14-5-3-4-8-22(14)10-17(23)13-6-7-15(19)16(20)9-13/h6-7,9,12,14,17,23H,3-5,8,10-11H2,1-2H3,(H,21,24)/t14?,17-/m0/s1
InChIKeyUEYUQVQYJATCAY-JRZJBTRGSA-N
XLogP4.02
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate (CID 154851177) is [1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate is CC(C)NC(=O)OCC1CCCCN1C[C@H](O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate?
The InChIKey is UEYUQVQYJATCAY-JRZJBTRGSA-N. The full InChI is InChI=1S/C18H26Cl2N2O3/c1-12(2)21-18(24)25-11-14-5-3-4-8-22(14)10-17(23)13-6-7-15(19)16(20)9-13/h6-7,9,12,14,17,23H,3-5,8,10-11H2,1-2H3,(H,21,24)/t14?,17-/m0/s1.
What are the key properties of [1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate?
[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 389.32 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 154851177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).