methyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H21ClN2O3 — CID 51950301

IUPACmethyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)Cc2cccc(Cl)c2)c1C
InChIInChI=1S/C18H21ClN2O3/c1-10(8-13-6-5-7-14(19)9-13)20-17(22)16-11(2)15(12(3)21-16)18(23)24-4/h5-7,9-10,21H,8H2,1-4H3,(H,20,22)/t10-/m0/s1
InChIKeySQBVWHBELSVVOV-JTQLQIEISA-N
MW348.83 g/mol
LogP3.43
Rot. Bonds5

About methyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 51950301) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is methyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID51950301
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Namemethyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)Cc2cccc(Cl)c2)c1C
InChIInChI=1S/C18H21ClN2O3/c1-10(8-13-6-5-7-14(19)9-13)20-17(22)16-11(2)15(12(3)21-16)18(23)24-4/h5-7,9-10,21H,8H2,1-4H3,(H,20,22)/t10-/m0/s1
InChIKeySQBVWHBELSVVOV-JTQLQIEISA-N
XLogP3.43
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-(3-chlorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27838629
methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42985610
methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26114629
N-[(2R)-1-(3-chlorophenyl)propan-2-yl]-6-methylpyridine-2-carboxamide
CID 51728766
methyl 2,4-dimethyl-5-(phenylmethoxycarbamoyl)-1H-pyrrole-3-carboxylate
CID 17426403
methyl 2,4-dimethyl-5-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 51575049
methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55335094
4-(bromomethyl)-N-[1-(3-chlorophenyl)propan-2-yl]benzamide
CID 102851122
2-amino-N-[1-(3-chlorophenyl)propan-2-yl]-4-methoxybutanamide
CID 62473376
methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86962176
N-[1-(3-chlorophenyl)propan-2-yl]-2-(methylamino)propanamide
CID 62637658
N-[1-(3-chlorophenyl)propan-2-yl]-2-(propan-2-ylamino)acetamide
CID 60843071

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 51950301) is methyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)Cc2cccc(Cl)c2)c1C.
What is the InChIKey of methyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is SQBVWHBELSVVOV-JTQLQIEISA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-10(8-13-6-5-7-14(19)9-13)20-17(22)16-11(2)15(12(3)21-16)18(23)24-4/h5-7,9-10,21H,8H2,1-4H3,(H,20,22)/t10-/m0/s1.
What are the key properties of methyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 348.83 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-1-(3-chlorophenyl)propan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51950301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).