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

C22H29N3O4 — CID 42193115

IUPACmethyl (2S,4S,5R)-1,2-dimethyl-4-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)N(C)Cc2cc(C)no2)[C@H](c2ccccc2C)N1C
InChIInChI=1S/C22H29N3O4/c1-14-9-7-8-10-17(14)19-18(12-22(3,25(19)5)21(27)28-6)20(26)24(4)13-16-11-15(2)23-29-16/h7-11,18-19H,12-13H2,1-6H3/t18-,19-,22-/m0/s1
InChIKeyCKLRINSSXSPAPW-IPJJNNNSSA-N
MW399.49 g/mol
LogP2.87
Rot. Bonds5

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

methyl (2S,4S,5R)-1,2-dimethyl-4-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate (PubChem CID 42193115) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl (2S,4S,5R)-1,2-dimethyl-4-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-1,2-dimethyl-4-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate
PubChem CID42193115
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Namemethyl (2S,4S,5R)-1,2-dimethyl-4-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)N(C)Cc2cc(C)no2)[C@H](c2ccccc2C)N1C
InChIInChI=1S/C22H29N3O4/c1-14-9-7-8-10-17(14)19-18(12-22(3,25(19)5)21(27)28-6)20(26)24(4)13-16-11-15(2)23-29-16/h7-11,18-19H,12-13H2,1-6H3/t18-,19-,22-/m0/s1
InChIKeyCKLRINSSXSPAPW-IPJJNNNSSA-N
XLogP2.87
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
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-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-1,2-dimethyl-4-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate (CID 42193115) is methyl (2S,4S,5R)-1,2-dimethyl-4-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-1,2-dimethyl-4-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-1,2-dimethyl-4-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@H](C(=O)N(C)Cc2cc(C)no2)[C@H](c2ccccc2C)N1C.
What is the InChIKey of methyl (2S,4S,5R)-1,2-dimethyl-4-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The InChIKey is CKLRINSSXSPAPW-IPJJNNNSSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14-9-7-8-10-17(14)19-18(12-22(3,25(19)5)21(27)28-6)20(26)24(4)13-16-11-15(2)23-29-16/h7-11,18-19H,12-13H2,1-6H3/t18-,19-,22-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-1,2-dimethyl-4-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-1,2-dimethyl-4-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 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-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 42193115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).