methyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate

C21H27N3O4 — CID 25381042

IUPACmethyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)NCc2cc(C)on2)[C@H](c2ccccc2C)N1C
InChIInChI=1S/C21H27N3O4/c1-13-8-6-7-9-16(13)18-17(11-21(3,24(18)4)20(26)27-5)19(25)22-12-15-10-14(2)28-23-15/h6-10,17-18H,11-12H2,1-5H3,(H,22,25)/t17-,18-,21-/m0/s1
InChIKeyATLQAHNPAWKMHT-WFXMLNOXSA-N
MW385.46 g/mol
LogP2.53
Rot. Bonds5

About methyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate (PubChem CID 25381042) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate
PubChem CID25381042
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namemethyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)NCc2cc(C)on2)[C@H](c2ccccc2C)N1C
InChIInChI=1S/C21H27N3O4/c1-13-8-6-7-9-16(13)18-17(11-21(3,24(18)4)20(26)27-5)19(25)22-12-15-10-14(2)28-23-15/h6-10,17-18H,11-12H2,1-5H3,(H,22,25)/t17-,18-,21-/m0/s1
InChIKeyATLQAHNPAWKMHT-WFXMLNOXSA-N
XLogP2.53
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate (CID 25381042) is methyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@H](C(=O)NCc2cc(C)on2)[C@H](c2ccccc2C)N1C.
What is the InChIKey of methyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The InChIKey is ATLQAHNPAWKMHT-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13-8-6-7-9-16(13)18-17(11-21(3,24(18)4)20(26)27-5)19(25)22-12-15-10-14(2)28-23-15/h6-10,17-18H,11-12H2,1-5H3,(H,22,25)/t17-,18-,21-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-1,2-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 25381042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).