methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate

C21H27N3O5 — CID 42209742

IUPACmethyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)C[C@H](C(=O)NCc2ccon2)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C21H27N3O5/c1-5-21(20(26)28-4)12-17(19(25)22-13-15-10-11-29-23-15)18(24(21)2)14-6-8-16(27-3)9-7-14/h6-11,17-18H,5,12-13H2,1-4H3,(H,22,25)/t17-,18-,21-/m0/s1
InChIKeyAVONIWRYYGHJLB-WFXMLNOXSA-N
MW401.46 g/mol
LogP2.31
Rot. Bonds7

About methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate (PubChem CID 42209742) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
PubChem CID42209742
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)C[C@H](C(=O)NCc2ccon2)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C21H27N3O5/c1-5-21(20(26)28-4)12-17(19(25)22-13-15-10-11-29-23-15)18(24(21)2)14-6-8-16(27-3)9-7-14/h6-11,17-18H,5,12-13H2,1-4H3,(H,22,25)/t17-,18-,21-/m0/s1
InChIKeyAVONIWRYYGHJLB-WFXMLNOXSA-N
XLogP2.31
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate (CID 42209742) is methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate is CC[C@@]1(C(=O)OC)C[C@H](C(=O)NCc2ccon2)[C@H](c2ccc(OC)cc2)N1C.
What is the InChIKey of methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
The InChIKey is AVONIWRYYGHJLB-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-5-21(20(26)28-4)12-17(19(25)22-13-15-10-11-29-23-15)18(24(21)2)14-6-8-16(27-3)9-7-14/h6-11,17-18H,5,12-13H2,1-4H3,(H,22,25)/t17-,18-,21-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 42209742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).