methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H25FN2O3 — CID 8906095

IUPACmethyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(Cc2ccc(F)cc2)C2CC2)c1C
InChIInChI=1S/C21H25FN2O3/c1-12-18(21(26)27-4)13(2)23-19(12)20(25)14(3)24(17-9-10-17)11-15-5-7-16(22)8-6-15/h5-8,14,17,23H,9-11H2,1-4H3/t14-/m0/s1
InChIKeyOWPLELOILTXWGH-AWEZNQCLSA-N
MW372.44 g/mol
LogP3.79
Rot. Bonds7

About methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8906095) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8906095
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Namemethyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(Cc2ccc(F)cc2)C2CC2)c1C
InChIInChI=1S/C21H25FN2O3/c1-12-18(21(26)27-4)13(2)23-19(12)20(25)14(3)24(17-9-10-17)11-15-5-7-16(22)8-6-15/h5-8,14,17,23H,9-11H2,1-4H3/t14-/m0/s1
InChIKeyOWPLELOILTXWGH-AWEZNQCLSA-N
XLogP3.79
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8905823
methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86832502
methyl 2,4-dimethyl-5-[(2S)-2-[methyl-[(2-methylphenyl)methyl]amino]propanoyl]-1H-pyrrole-3-carboxylate
CID 8516723
methyl 5-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18151203
methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674641
methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515202
methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 34792973
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
methyl 5-[(2R)-2-[2-(4-fluorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7791597
methyl 5-[(2S)-2-[(3-carbamoylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 95153135
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975
methyl 5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082890

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8906095) is methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(Cc2ccc(F)cc2)C2CC2)c1C.
What is the InChIKey of methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OWPLELOILTXWGH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-12-18(21(26)27-4)13(2)23-19(12)20(25)14(3)24(17-9-10-17)11-15-5-7-16(22)8-6-15/h5-8,14,17,23H,9-11H2,1-4H3/t14-/m0/s1.
What are the key properties of methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 372.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8906095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).