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

C28H31ClFNO3 — CID 142671234

IUPACtert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(3-fluoro-2-methylphenyl)phenyl]ethyl]carbamate
SMILESCc1c(F)cccc1-c1ccc(CCN(C[C@H](O)c2cccc(Cl)c2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H31ClFNO3/c1-19-24(9-6-10-25(19)30)21-13-11-20(12-14-21)15-16-31(27(33)34-28(2,3)4)18-26(32)22-7-5-8-23(29)17-22/h5-14,17,26,32H,15-16,18H2,1-4H3/t26-/m0/s1
InChIKeyMZNGQRVKGKLSJD-SANMLTNESA-N
MW484.01 g/mol
LogP6.97
Rot. Bonds7

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

tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(3-fluoro-2-methylphenyl)phenyl]ethyl]carbamate (PubChem CID 142671234) has the molecular formula C28H31ClFNO3 and a molecular weight of 484.01 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(3-fluoro-2-methylphenyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(3-fluoro-2-methylphenyl)phenyl]ethyl]carbamate
PubChem CID142671234
Molecular FormulaC28H31ClFNO3
Molecular Weight484.01 g/mol
Exact Mass483.20
IUPAC Nametert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(3-fluoro-2-methylphenyl)phenyl]ethyl]carbamate
SMILESCc1c(F)cccc1-c1ccc(CCN(C[C@H](O)c2cccc(Cl)c2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H31ClFNO3/c1-19-24(9-6-10-25(19)30)21-13-11-20(12-14-21)15-16-31(27(33)34-28(2,3)4)18-26(32)22-7-5-8-23(29)17-22/h5-14,17,26,32H,15-16,18H2,1-4H3/t26-/m0/s1
InChIKeyMZNGQRVKGKLSJD-SANMLTNESA-N
XLogP6.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.01
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(3-fluoro-2-methylphenyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(3-fluoro-2-methylphenyl)phenyl]ethyl]carbamate (CID 142671234) is tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(3-fluoro-2-methylphenyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(3-fluoro-2-methylphenyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(3-fluoro-2-methylphenyl)phenyl]ethyl]carbamate is Cc1c(F)cccc1-c1ccc(CCN(C[C@H](O)c2cccc(Cl)c2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(3-fluoro-2-methylphenyl)phenyl]ethyl]carbamate?
The InChIKey is MZNGQRVKGKLSJD-SANMLTNESA-N. The full InChI is InChI=1S/C28H31ClFNO3/c1-19-24(9-6-10-25(19)30)21-13-11-20(12-14-21)15-16-31(27(33)34-28(2,3)4)18-26(32)22-7-5-8-23(29)17-22/h5-14,17,26,32H,15-16,18H2,1-4H3/t26-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(3-fluoro-2-methylphenyl)phenyl]ethyl]carbamate?
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(3-fluoro-2-methylphenyl)phenyl]ethyl]carbamate has a molecular weight of 484.01 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(3-fluoro-2-methylphenyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 142671234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).