[(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C32H38N2O5 — CID 101080529

IUPAC[(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@@H](OC(=O)N1C(C)(C)COC1(C)C)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H38N2O5/c1-31(2)23-38-32(3,4)34(31)30(36)39-28(29(35)37-5)27(26-19-13-8-14-20-26)33(21-24-15-9-6-10-16-24)22-25-17-11-7-12-18-25/h6-20,27-28H,21-23H2,1-5H3/t27-,28-/m0/s1
InChIKeyDQVUWJVNKHKKEC-NSOVKSMOSA-N
MW530.67 g/mol
LogP5.96
Rot. Bonds9

About [(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

[(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 101080529) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is [(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID101080529
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Name[(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@@H](OC(=O)N1C(C)(C)COC1(C)C)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H38N2O5/c1-31(2)23-38-32(3,4)34(31)30(36)39-28(29(35)37-5)27(26-19-13-8-14-20-26)33(21-24-15-9-6-10-16-24)22-25-17-11-7-12-18-25/h6-20,27-28H,21-23H2,1-5H3/t27-,28-/m0/s1
InChIKeyDQVUWJVNKHKKEC-NSOVKSMOSA-N
XLogP5.96
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 10969286
[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 2-phenylacetate
CID 44413292
[(4R,5S)-3-butyl-2-oxo-4-(3-phenylpropyl)-1,3-oxazolidin-5-yl]methyl 2-phenylacetate
CID 44413306
Kfjhdoczcbpxqe-nvqxnpdnsa-
CID 21673038
Kfjhdoczcbpxqe-bkmjkugqsa-
CID 21673039
[(2R)-4-(dibenzylamino)-1-methoxy-1-oxobutan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 11812680
methyl (4S,5R)-3-tert-butoxycarbonyl-2,2-dimethyl-4-(2,4-difluorophenyl)-5-oxazolidinecarboxylate
CID 15276490
(4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 15276492
(4S,5R)-3-tert-butoxycarbonyl-2,2-dimethyl-4-(2,4-difluorophenyl)-5-oxazolidinecarboxylic acid
CID 15276496
(4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 15276497
(4S,5R)-4-(2-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 54180500
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 54357806

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 101080529) is [(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is COC(=O)[C@@H](OC(=O)N1C(C)(C)COC1(C)C)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is DQVUWJVNKHKKEC-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-31(2)23-38-32(3,4)34(31)30(36)39-28(29(35)37-5)27(26-19-13-8-14-20-26)33(21-24-15-9-6-10-16-24)22-25-17-11-7-12-18-25/h6-20,27-28H,21-23H2,1-5H3/t27-,28-/m0/s1.
What are the key properties of [(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101080529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).