[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C17H16BrFN2O3 — CID 18203757

IUPAC[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1F)C1CC1)c1cc(Br)c[nH]1
InChIInChI=1S/C17H16BrFN2O3/c18-12-7-15(20-8-12)17(23)24-10-16(22)21(13-5-6-13)9-11-3-1-2-4-14(11)19/h1-4,7-8,13,20H,5-6,9-10H2
InChIKeyBTIFZQTWXIXVCD-UHFFFAOYSA-N
MW395.23 g/mol
LogP3.26
Rot. Bonds6

About [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18203757) has the molecular formula C17H16BrFN2O3 and a molecular weight of 395.23 g/mol. Its IUPAC name is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18203757
Molecular FormulaC17H16BrFN2O3
Molecular Weight395.23 g/mol
Exact Mass394.03
IUPAC Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1F)C1CC1)c1cc(Br)c[nH]1
InChIInChI=1S/C17H16BrFN2O3/c18-12-7-15(20-8-12)17(23)24-10-16(22)21(13-5-6-13)9-11-3-1-2-4-14(11)19/h1-4,7-8,13,20H,5-6,9-10H2
InChIKeyBTIFZQTWXIXVCD-UHFFFAOYSA-N
XLogP3.26
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
Pyridinium, 1-[2-[[(4-bromo-1H-pyrrol-2-yl)carbonyl]oxy]ethyl]-3-carboxy-, inner salt
CID 10472336
[2-Oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2440943
[2-Oxo-2-(2-phenylethylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2629246
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4041504
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate
CID 5034039
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 32496872
2-Benzamidoethyl 1-methylpyrrole-2-carboxylate
CID 71987555
benzyl 1H-pyrrole-2-carboxylate
CID 8543774
[2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544417
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 17495473
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 17499324

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18203757) is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is O=C(OCC(=O)N(Cc1ccccc1F)C1CC1)c1cc(Br)c[nH]1.
What is the InChIKey of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is BTIFZQTWXIXVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O3/c18-12-7-15(20-8-12)17(23)24-10-16(22)21(13-5-6-13)9-11-3-1-2-4-14(11)19/h1-4,7-8,13,20H,5-6,9-10H2.
What are the key properties of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 395.23 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18203757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).