tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C28H38N2O6 — CID 45277540

IUPACtert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O6/c1-27(2,3)36-26(32)30-22(19-35-28(30,4)5)17-29-24(25(31)33-6)16-20-12-14-23(15-13-20)34-18-21-10-8-7-9-11-21/h7-15,22,24,29H,16-19H2,1-6H3/t22-,24+/m1/s1
InChIKeyFDMDHAPJKDOMGI-VWNXMTODSA-N
MW498.62 g/mol
LogP4.31
Rot. Bonds9

About tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 45277540) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID45277540
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Nametert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O6/c1-27(2,3)36-26(32)30-22(19-35-28(30,4)5)17-29-24(25(31)33-6)16-20-12-14-23(15-13-20)34-18-21-10-8-7-9-11-21/h7-15,22,24,29H,16-19H2,1-6H3/t22-,24+/m1/s1
InChIKeyFDMDHAPJKDOMGI-VWNXMTODSA-N
XLogP4.31
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4R)-2,2-dimethyl-4-(4-phenylmethoxybenzoyl)-1,3-oxazolidine-3-carboxylate
CID 11101682
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate
CID 66705883
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
CID 146169722
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
tert-butyl (4S)-2,2-dimethyl-4-(1-phenylmethoxycyclopropyl)-1,3-oxazolidine-3-carboxylate
CID 140762758
tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11248124
methyl (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 170966374
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 45277540) is tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FDMDHAPJKDOMGI-VWNXMTODSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-27(2,3)36-26(32)30-22(19-35-28(30,4)5)17-29-24(25(31)33-6)16-20-12-14-23(15-13-20)34-18-21-10-8-7-9-11-21/h7-15,22,24,29H,16-19H2,1-6H3/t22-,24+/m1/s1.
What are the key properties of tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 498.62 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 45277540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).