methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C17H20N2O5 — CID 91556258

IUPACmethyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1N=COC1[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H20N2O5/c1-22-16(20)14-15(24-11-18-14)13-8-5-9-19(13)17(21)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13-15H,5,8-10H2,1H3/t13-,14?,15?/m0/s1
InChIKeyFDEJQIHTTFOQRL-NFOMZHRRSA-N
MW332.36 g/mol
LogP1.76
Rot. Bonds4

About methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 91556258) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID91556258
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namemethyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1N=COC1[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H20N2O5/c1-22-16(20)14-15(24-11-18-14)13-8-5-9-19(13)17(21)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13-15H,5,8-10H2,1H3/t13-,14?,15?/m0/s1
InChIKeyFDEJQIHTTFOQRL-NFOMZHRRSA-N
XLogP1.76
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
benzyl (2R)-2-[(2S)-oxolan-2-yl]pyrrolidine-1-carboxylate
CID 155821015
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 101037130
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 91556258) is methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1N=COC1[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is FDEJQIHTTFOQRL-NFOMZHRRSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-22-16(20)14-15(24-11-18-14)13-8-5-9-19(13)17(21)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13-15H,5,8-10H2,1H3/t13-,14?,15?/m0/s1.
What are the key properties of methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 91556258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).