tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate

C28H33ClFNO5 — CID 118287431

IUPACtert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate
SMILESC=C1OC(C)(C)OC(=O)C1(C)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H33ClFNO5/c1-17-28(7,24(32)35-27(5,6)34-17)16-21(31-25(33)36-26(2,3)4)14-18-8-10-19(11-9-18)22-15-20(29)12-13-23(22)30/h8-13,15,21H,1,14,16H2,2-7H3,(H,31,33)/t21-,28?/m1/s1
InChIKeyJUXSCBFQJAHURM-IHKRANBOSA-N
MW518.03 g/mol
LogP6.80
Rot. Bonds6

About tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate (PubChem CID 118287431) has the molecular formula C28H33ClFNO5 and a molecular weight of 518.03 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate
PubChem CID118287431
Molecular FormulaC28H33ClFNO5
Molecular Weight518.03 g/mol
Exact Mass517.20
IUPAC Nametert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate
SMILESC=C1OC(C)(C)OC(=O)C1(C)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H33ClFNO5/c1-17-28(7,24(32)35-27(5,6)34-17)16-21(31-25(33)36-26(2,3)4)14-18-8-10-19(11-9-18)22-15-20(29)12-13-23(22)30/h8-13,15,21H,1,14,16H2,2-7H3,(H,31,33)/t21-,28?/m1/s1
InChIKeyJUXSCBFQJAHURM-IHKRANBOSA-N
XLogP6.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.03
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate with MolForge

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Related Compounds

ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123473819
benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 167067758
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123396021
ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118260957
benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate
CID 122485512
[(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite
CID 118252244
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 123834349
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid
CID 122447009
tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
CID 126652374
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate (CID 118287431) is tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate is C=C1OC(C)(C)OC(=O)C1(C)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate?
The InChIKey is JUXSCBFQJAHURM-IHKRANBOSA-N. The full InChI is InChI=1S/C28H33ClFNO5/c1-17-28(7,24(32)35-27(5,6)34-17)16-21(31-25(33)36-26(2,3)4)14-18-8-10-19(11-9-18)22-15-20(29)12-13-23(22)30/h8-13,15,21H,1,14,16H2,2-7H3,(H,31,33)/t21-,28?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate has a molecular weight of 518.03 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate is sourced from PubChem (CID 118287431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).