[(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C46H52N2O4 — CID 100917217

IUPAC[(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H](C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)OC(=O)N1C(C)(C)COC1(C)C
InChIInChI=1S/C46H52N2O4/c1-36(52-43(49)48-44(2,3)35-51-45(48,4)5)31-42(47(32-37-21-11-6-12-22-37)33-38-23-13-7-14-24-38)34-50-46(39-25-15-8-16-26-39,40-27-17-9-18-28-40)41-29-19-10-20-30-41/h6-30,36,42H,31-35H2,1-5H3/t36-,42+/m1/s1
InChIKeyYGZRSSVNUPFHLW-WGYIJZORSA-N
MW696.93 g/mol
LogP9.83
Rot. Bonds14

About [(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

[(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 100917217) has the molecular formula C46H52N2O4 and a molecular weight of 696.93 g/mol. Its IUPAC name is [(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID100917217
Molecular FormulaC46H52N2O4
Molecular Weight696.93 g/mol
Exact Mass696.39
IUPAC Name[(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H](C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)OC(=O)N1C(C)(C)COC1(C)C
InChIInChI=1S/C46H52N2O4/c1-36(52-43(49)48-44(2,3)35-51-45(48,4)5)31-42(47(32-37-21-11-6-12-22-37)33-38-23-13-7-14-24-38)34-50-46(39-25-15-8-16-26-39,40-27-17-9-18-28-40)41-29-19-10-20-30-41/h6-30,36,42H,31-35H2,1-5H3/t36-,42+/m1/s1
InChIKeyYGZRSSVNUPFHLW-WGYIJZORSA-N
XLogP9.83
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.93
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 100917217) is [(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is C[C@H](C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)OC(=O)N1C(C)(C)COC1(C)C.
What is the InChIKey of [(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YGZRSSVNUPFHLW-WGYIJZORSA-N. The full InChI is InChI=1S/C46H52N2O4/c1-36(52-43(49)48-44(2,3)35-51-45(48,4)5)31-42(47(32-37-21-11-6-12-22-37)33-38-23-13-7-14-24-38)34-50-46(39-25-15-8-16-26-39,40-27-17-9-18-28-40)41-29-19-10-20-30-41/h6-30,36,42H,31-35H2,1-5H3/t36-,42+/m1/s1.
What are the key properties of [(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 696.93 g/mol, XLogP of 9.83, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-(dibenzylamino)-5-trityloxypentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 100917217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).