tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate

C26H30N2O5 — CID 142165677

IUPACtert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C26H30N2O5/c1-26(2,3)33-24(30)27-15-21(19-12-8-5-9-13-19)22(16-27)23(29)28-20(17-32-25(28)31)14-18-10-6-4-7-11-18/h4-13,20-22H,14-17H2,1-3H3/t20-,21?,22?/m0/s1
InChIKeyPANHFGMWJRYKBQ-HWELCPFYSA-N
MW450.54 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 142165677) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID142165677
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Nametert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C26H30N2O5/c1-26(2,3)33-24(30)27-15-21(19-12-8-5-9-13-19)22(16-27)23(29)28-20(17-32-25(28)31)14-18-10-6-4-7-11-18/h4-13,20-22H,14-17H2,1-3H3/t20-,21?,22?/m0/s1
InChIKeyPANHFGMWJRYKBQ-HWELCPFYSA-N
XLogP4.23
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-1,3-dicarboxylate
CID 90130610
(4S)-4-benzyl-3-[(3R,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 70273712
(4S)-4-benzyl-3-[(3S,4S)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 70203057
(4S)-4-benzyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(1S,2S)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 159175739
(4S)-4-benzyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 118160677
(4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 134583905
(4S)-4-benzyl-3-[(1S,2S)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one;(4S)-4-methyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 160537927
tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 170759231
tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 176826601
tert-butyl (2R)-2-[(1R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]cyclopropyl]pent-4-enoate
CID 58913347
(4R)-4-benzyl-3-[(3R,4R)-1-benzyl-4-methylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 22871815
(4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 20694323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate (CID 142165677) is tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is PANHFGMWJRYKBQ-HWELCPFYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-26(2,3)33-24(30)27-15-21(19-12-8-5-9-13-19)22(16-27)23(29)28-20(17-32-25(28)31)14-18-10-6-4-7-11-18/h4-13,20-22H,14-17H2,1-3H3/t20-,21?,22?/m0/s1.
What are the key properties of tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142165677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).