(2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid

C19H27NO5 — CID 67541584

IUPAC(2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccccc2)[C@H](C(=O)O)O[C@@H]1C(C)(C)C
InChIInChI=1S/C19H27NO5/c1-18(2,3)16-20(17(23)25-19(4,5)6)13(14(24-16)15(21)22)12-10-8-7-9-11-12/h7-11,13-14,16H,1-6H3,(H,21,22)/t13-,14+,16+/m0/s1
InChIKeyFYFFVXWNCALMGW-SQWLQELKSA-N
MW349.43 g/mol
LogP3.82
Rot. Bonds2

About (2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid

(2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid (PubChem CID 67541584) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
PubChem CID67541584
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name(2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccccc2)[C@H](C(=O)O)O[C@@H]1C(C)(C)C
InChIInChI=1S/C19H27NO5/c1-18(2,3)16-20(17(23)25-19(4,5)6)13(14(24-16)15(21)22)12-10-8-7-9-11-12/h7-11,13-14,16H,1-6H3,(H,21,22)/t13-,14+,16+/m0/s1
InChIKeyFYFFVXWNCALMGW-SQWLQELKSA-N
XLogP3.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 77310176
(2R,4S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-diphenyl-1,3-oxazolidine-5-carboxylic acid
CID 57172528
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
(4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 22865503
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
(2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid
CID 71534303
1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
CID 56934741
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 67735629
(1,1,1-trichloro-2-methylpropan-2-yl) (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 10916338
(4S,5R)-3-benzoyl-2-methoxy-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 57054963
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl (2S,4S)-2-(2-methylprop-1-enyl)-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 15548409

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid (CID 67541584) is (2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](c2ccccc2)[C@H](C(=O)O)O[C@@H]1C(C)(C)C.
What is the InChIKey of (2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is FYFFVXWNCALMGW-SQWLQELKSA-N. The full InChI is InChI=1S/C19H27NO5/c1-18(2,3)16-20(17(23)25-19(4,5)6)13(14(24-16)15(21)22)12-10-8-7-9-11-12/h7-11,13-14,16H,1-6H3,(H,21,22)/t13-,14+,16+/m0/s1.
What are the key properties of (2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
(2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 67541584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).