tert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C21H25F2N3O4 — CID 143760543

IUPACtert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESC=C1C=CN(c2ccc(N3C[C@H](CNC(=O)OC(C)(C)C)OC3=O)c(F)c2F)CC1
InChIInChI=1S/C21H25F2N3O4/c1-13-7-9-25(10-8-13)15-5-6-16(18(23)17(15)22)26-12-14(29-20(26)28)11-24-19(27)30-21(2,3)4/h5-7,9,14H,1,8,10-12H2,2-4H3,(H,24,27)/t14-/m0/s1
InChIKeyGNHCMZAUQGIQDX-AWEZNQCLSA-N
MW421.44 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

tert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 143760543) has the molecular formula C21H25F2N3O4 and a molecular weight of 421.44 g/mol. Its IUPAC name is tert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID143760543
Molecular FormulaC21H25F2N3O4
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Nametert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESC=C1C=CN(c2ccc(N3C[C@H](CNC(=O)OC(C)(C)C)OC3=O)c(F)c2F)CC1
InChIInChI=1S/C21H25F2N3O4/c1-13-7-9-25(10-8-13)15-5-6-16(18(23)17(15)22)26-12-14(29-20(26)28)11-24-19(27)30-21(2,3)4/h5-7,9,14H,1,8,10-12H2,2-4H3,(H,24,27)/t14-/m0/s1
InChIKeyGNHCMZAUQGIQDX-AWEZNQCLSA-N
XLogP4.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 143760543) is tert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is C=C1C=CN(c2ccc(N3C[C@H](CNC(=O)OC(C)(C)C)OC3=O)c(F)c2F)CC1.
What is the InChIKey of tert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is GNHCMZAUQGIQDX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25F2N3O4/c1-13-7-9-25(10-8-13)15-5-6-16(18(23)17(15)22)26-12-14(29-20(26)28)11-24-19(27)30-21(2,3)4/h5-7,9,14H,1,8,10-12H2,2-4H3,(H,24,27)/t14-/m0/s1.
What are the key properties of tert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
tert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 421.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 143760543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).