benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate

C16H18N2O4 — CID 71241700

IUPACbenzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
SMILESCOC1C[C@@H](c2ncco2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H18N2O4/c1-20-13-9-14(15-17-7-8-21-15)18(10-13)16(19)22-11-12-5-3-2-4-6-12/h2-8,13-14H,9-11H2,1H3/t13?,14-/m0/s1
InChIKeyMBXPHZYZNUIIRJ-KZUDCZAMSA-N
MW302.33 g/mol
LogP2.77
Rot. Bonds4

About benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate

benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 71241700) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID71241700
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namebenzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
SMILESCOC1C[C@@H](c2ncco2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H18N2O4/c1-20-13-9-14(15-17-7-8-21-15)18(10-13)16(19)22-11-12-5-3-2-4-6-12/h2-8,13-14H,9-11H2,1H3/t13?,14-/m0/s1
InChIKeyMBXPHZYZNUIIRJ-KZUDCZAMSA-N
XLogP2.77
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
(3R,5S)-5-methoxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 58284767
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate
CID 141374055
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate
CID 154852513
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate
CID 163465659
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 154791356
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 68862962

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate (CID 71241700) is benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate is COC1C[C@@H](c2ncco2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is MBXPHZYZNUIIRJ-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-20-13-9-14(15-17-7-8-21-15)18(10-13)16(19)22-11-12-5-3-2-4-6-12/h2-8,13-14H,9-11H2,1H3/t13?,14-/m0/s1.
What are the key properties of benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate?
benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71241700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).