tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate

C22H28F3NO5 — CID 126691126

IUPACtert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H28F3NO5/c1-21(2,3)31-18(27)13-16(10-7-11-22(23,24)25)19(28)26-17(14-30-20(26)29)12-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyRVQGSTFRWOYMMO-SJORKVTESA-N
MW443.46 g/mol
LogP4.66
Rot. Bonds8

About tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate

tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate (PubChem CID 126691126) has the molecular formula C22H28F3NO5 and a molecular weight of 443.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate
PubChem CID126691126
Molecular FormulaC22H28F3NO5
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC Nametert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H28F3NO5/c1-21(2,3)31-18(27)13-16(10-7-11-22(23,24)25)19(28)26-17(14-30-20(26)29)12-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyRVQGSTFRWOYMMO-SJORKVTESA-N
XLogP4.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)heptanoate
CID 54302293
tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid
CID 161389702
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 10981603
tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
CID 59061299
tert-butyl 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-4,4-dimethylpentanoate
CID 20802578
tert-butyl (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[(3-methoxyphenyl)methyl]-4-oxobutanoate
CID 51355179
tert-butyl N-[(4R)-4-benzyl-5-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-5-oxopentyl]carbamate
CID 166831660
(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid
CID 118126669
tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate
CID 66586464
tert-butyl 2-[4-[(2R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl]phenyl]acetate
CID 156801488
tert-butyl N-[(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutyl]carbamate
CID 15675051
benzyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 70043070

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate?
The IUPAC name of tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate (CID 126691126) is tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate.
What is the SMILES notation for tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate?
The canonical SMILES for tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate is CC(C)(C)OC(=O)C[C@@H](CCCC(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate?
The InChIKey is RVQGSTFRWOYMMO-SJORKVTESA-N. The full InChI is InChI=1S/C22H28F3NO5/c1-21(2,3)31-18(27)13-16(10-7-11-22(23,24)25)19(28)26-17(14-30-20(26)29)12-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate?
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate has a molecular weight of 443.46 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate is sourced from PubChem (CID 126691126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).