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

C22H30N4O3 — CID 42159209

IUPACmethyl (2S,4S,5R)-4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
SMILESCCn1cc(CNC(=O)[C@H]2C[C@@](C)(C(=O)OC)N(C)[C@H]2c2ccccc2C)cn1
InChIInChI=1S/C22H30N4O3/c1-6-26-14-16(13-24-26)12-23-20(27)18-11-22(3,21(28)29-5)25(4)19(18)17-10-8-7-9-15(17)2/h7-10,13-14,18-19H,6,11-12H2,1-5H3,(H,23,27)/t18-,19-,22-/m0/s1
InChIKeyFOMYUNBPYLRIHT-IPJJNNNSSA-N
MW398.51 g/mol
LogP2.45
Rot. Bonds6

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

methyl (2S,4S,5R)-4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate (PubChem CID 42159209) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
PubChem CID42159209
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Namemethyl (2S,4S,5R)-4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
SMILESCCn1cc(CNC(=O)[C@H]2C[C@@](C)(C(=O)OC)N(C)[C@H]2c2ccccc2C)cn1
InChIInChI=1S/C22H30N4O3/c1-6-26-14-16(13-24-26)12-23-20(27)18-11-22(3,21(28)29-5)25(4)19(18)17-10-8-7-9-15(17)2/h7-10,13-14,18-19H,6,11-12H2,1-5H3,(H,23,27)/t18-,19-,22-/m0/s1
InChIKeyFOMYUNBPYLRIHT-IPJJNNNSSA-N
XLogP2.45
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.45
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)-4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate (CID 42159209) is methyl (2S,4S,5R)-4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate is CCn1cc(CNC(=O)[C@H]2C[C@@](C)(C(=O)OC)N(C)[C@H]2c2ccccc2C)cn1.
What is the InChIKey of methyl (2S,4S,5R)-4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The InChIKey is FOMYUNBPYLRIHT-IPJJNNNSSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-6-26-14-16(13-24-26)12-23-20(27)18-11-22(3,21(28)29-5)25(4)19(18)17-10-8-7-9-15(17)2/h7-10,13-14,18-19H,6,11-12H2,1-5H3,(H,23,27)/t18-,19-,22-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 42159209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).