tert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate

C23H34N2O4 — CID 135004399

IUPACtert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate
SMILESC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)N1[C@H](c2ccccc2)COC1(C)C
InChIInChI=1S/C23H34N2O4/c1-16(20(26)24-14-10-13-18(24)21(27)29-22(2,3)4)25-19(15-28-23(25,5)6)17-11-8-7-9-12-17/h7-9,11-12,16,18-19H,10,13-15H2,1-6H3/t16-,18-,19-/m0/s1
InChIKeyMWSOYBDUZNHZNN-WDSOQIARSA-N
MW402.54 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 135004399) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate
PubChem CID135004399
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Nametert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate
SMILESC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)N1[C@H](c2ccccc2)COC1(C)C
InChIInChI=1S/C23H34N2O4/c1-16(20(26)24-14-10-13-18(24)21(27)29-22(2,3)4)25-19(15-28-23(25,5)6)17-11-8-7-9-12-17/h7-9,11-12,16,18-19H,10,13-15H2,1-6H3/t16-,18-,19-/m0/s1
InChIKeyMWSOYBDUZNHZNN-WDSOQIARSA-N
XLogP3.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate
CID 134918076
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CID 14452805
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
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tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
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CID 81002762
tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 70459339
tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R)-1-[2-(carbamoylamino)propanoyl]pyrrolidine-2-carboxylate
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tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495
tert-butyl 1-(phenylcarbamoyl)piperidine-2-carboxylate
CID 173109940
tert-butyl (2R)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 81002523

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate (CID 135004399) is tert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate is C[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)N1[C@H](c2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is MWSOYBDUZNHZNN-WDSOQIARSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-16(20(26)24-14-10-13-18(24)21(27)29-22(2,3)4)25-19(15-28-23(25,5)6)17-11-8-7-9-12-17/h7-9,11-12,16,18-19H,10,13-15H2,1-6H3/t16-,18-,19-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 135004399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).