[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

C18H18FN3O5 — CID 18103051

IUPAC[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCn1cc([N+](=O)[O-])cc1C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C18H18FN3O5/c1-20-10-14(22(25)26)8-16(20)18(24)27-11-17(23)21(13-6-7-13)9-12-4-2-3-5-15(12)19/h2-5,8,10,13H,6-7,9,11H2,1H3
InChIKeyNGSXEHCIUZBLFQ-UHFFFAOYSA-N
MW375.36 g/mol
LogP2.42
Rot. Bonds7

About [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 18103051) has the molecular formula C18H18FN3O5 and a molecular weight of 375.36 g/mol. Its IUPAC name is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID18103051
Molecular FormulaC18H18FN3O5
Molecular Weight375.36 g/mol
Exact Mass375.12
IUPAC Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCn1cc([N+](=O)[O-])cc1C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C18H18FN3O5/c1-20-10-14(22(25)26)8-16(20)18(24)27-11-17(23)21(13-6-7-13)9-12-4-2-3-5-15(12)19/h2-5,8,10,13H,6-7,9,11H2,1H3
InChIKeyNGSXEHCIUZBLFQ-UHFFFAOYSA-N
XLogP2.42
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531369
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 8808704
[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102899
2-(2-chloro-4-nitrophenoxy)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide
CID 8587517
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 47009853
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927485
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 9406115
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 9490950
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8577346
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide
CID 92514415
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8559808
N-cyclopropyl-2-(4-ethoxyphenoxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 134013750

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 18103051) is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is Cn1cc([N+](=O)[O-])cc1C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1.
What is the InChIKey of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is NGSXEHCIUZBLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5/c1-20-10-14(22(25)26)8-16(20)18(24)27-11-17(23)21(13-6-7-13)9-12-4-2-3-5-15(12)19/h2-5,8,10,13H,6-7,9,11H2,1H3.
What are the key properties of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 375.36 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 18103051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).