propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

C22H27N3O4 — CID 46533201

IUPACpropan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C22H27N3O4/c1-13(2)29-22(28)18-14(3)19(23-15(18)4)20(26)24-17-9-7-16(8-10-17)21(27)25-11-5-6-12-25/h7-10,13,23H,5-6,11-12H2,1-4H3,(H,24,26)
InChIKeyYYCXDZGBFBZXII-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.69
Rot. Bonds5

About propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 46533201) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID46533201
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namepropan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C22H27N3O4/c1-13(2)29-22(28)18-14(3)19(23-15(18)4)20(26)24-17-9-7-16(8-10-17)21(27)25-11-5-6-12-25/h7-10,13,23H,5-6,11-12H2,1-4H3,(H,24,26)
InChIKeyYYCXDZGBFBZXII-UHFFFAOYSA-N
XLogP3.69
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 78791899
propan-2-yl 2,4-dimethyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55439633
propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26720466
propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55768607
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 40688476
propan-2-yl 5-[(3-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27167428
methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 42119846
propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 26787033
propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32978431
propan-2-yl 5-[(2-anilino-2-oxoethyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55835250
propan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 91641999

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 46533201) is propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is YYCXDZGBFBZXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13(2)29-22(28)18-14(3)19(23-15(18)4)20(26)24-17-9-7-16(8-10-17)21(27)25-11-5-6-12-25/h7-10,13,23H,5-6,11-12H2,1-4H3,(H,24,26).
What are the key properties of propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46533201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).