2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate

C21H25BrClNO3 — CID 91503126

IUPAC2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)N(C[C@H](O)c1cccc(Cl)c1)C(=O)OCCc1ccc(Br)cc1
InChIInChI=1S/C21H25BrClNO3/c1-21(2,3)24(14-19(25)16-5-4-6-18(23)13-16)20(26)27-12-11-15-7-9-17(22)10-8-15/h4-10,13,19,25H,11-12,14H2,1-3H3/t19-/m0/s1
InChIKeyWKGIMIPGODPSCL-IBGZPJMESA-N
MW454.79 g/mol
LogP5.62
Rot. Bonds6

About 2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate

2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 91503126) has the molecular formula C21H25BrClNO3 and a molecular weight of 454.79 g/mol. Its IUPAC name is 2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Name2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
PubChem CID91503126
Molecular FormulaC21H25BrClNO3
Molecular Weight454.79 g/mol
Exact Mass453.07
IUPAC Name2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)N(C[C@H](O)c1cccc(Cl)c1)C(=O)OCCc1ccc(Br)cc1
InChIInChI=1S/C21H25BrClNO3/c1-21(2,3)24(14-19(25)16-5-4-6-18(23)13-16)20(26)27-12-11-15-7-9-17(22)10-8-15/h4-10,13,19,25H,11-12,14H2,1-3H3/t19-/m0/s1
InChIKeyWKGIMIPGODPSCL-IBGZPJMESA-N
XLogP5.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.79
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 91545922
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 90791053
(1R)-2-[benzyl-[2-(4-bromophenyl)ethyl]amino]-1-(3-chlorophenyl)ethanol
CID 24822638
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377
[2-(3-chlorophenyl)-2-hydroxyethyl] N,N-di(propan-2-yl)carbamate
CID 102598448
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
CID 90940097
2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid
CID 69052441
2-hydroxyethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 91587853
tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 24823788
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-methoxyphenyl]benzoate
CID 24822315
(1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol
CID 54457072
2-(4-bromophenyl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 9164817

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of 2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate (CID 91503126) is 2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for 2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for 2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)N(C[C@H](O)c1cccc(Cl)c1)C(=O)OCCc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is WKGIMIPGODPSCL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25BrClNO3/c1-21(2,3)24(14-19(25)16-5-4-6-18(23)13-16)20(26)27-12-11-15-7-9-17(22)10-8-15/h4-10,13,19,25H,11-12,14H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 454.79 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 91503126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).