methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate

C22H27N3O7 — CID 154791356

IUPACmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C2CC(NC(=O)OC(C)(C)C)CN2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C22H27N3O7/c1-22(2,3)32-20(27)23-15-10-17(18-24-16(13-30-18)19(26)29-4)25(11-15)21(28)31-12-14-8-6-5-7-9-14/h5-9,13,15,17H,10-12H2,1-4H3,(H,23,27)
InChIKeyZPQHIBZWZUGSCL-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.44
Rot. Bonds5

About methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate (PubChem CID 154791356) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
PubChem CID154791356
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C2CC(NC(=O)OC(C)(C)C)CN2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C22H27N3O7/c1-22(2,3)32-20(27)23-15-10-17(18-24-16(13-30-18)19(26)29-4)25(11-15)21(28)31-12-14-8-6-5-7-9-14/h5-9,13,15,17H,10-12H2,1-4H3,(H,23,27)
InChIKeyZPQHIBZWZUGSCL-UHFFFAOYSA-N
XLogP3.44
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
benzyl (3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilyloxypiperidine-1-carboxylate
CID 162347089
methyl 2-[2-[2-[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
CID 11984205
benzyl 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 175798044
benzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 175605633
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 54380947
(3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid
CID 140895512
dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate
CID 23626309

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate (CID 154791356) is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(C2CC(NC(=O)OC(C)(C)C)CN2C(=O)OCc2ccccc2)n1.
What is the InChIKey of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate?
The InChIKey is ZPQHIBZWZUGSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7/c1-22(2,3)32-20(27)23-15-10-17(18-24-16(13-30-18)19(26)29-4)25(11-15)21(28)31-12-14-8-6-5-7-9-14/h5-9,13,15,17H,10-12H2,1-4H3,(H,23,27).
What are the key properties of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate?
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 445.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 154791356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).