cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone

C15H18FN3O3 — CID 66578069

IUPACcyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](CNc2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18FN3O3/c16-12-3-4-14(19(21)22)13(7-12)17-8-10-5-6-18(9-10)15(20)11-1-2-11/h3-4,7,10-11,17H,1-2,5-6,8-9H2/t10-/m0/s1
InChIKeyJBYRBDYPLFXURD-JTQLQIEISA-N
MW307.32 g/mol
LogP2.40
Rot. Bonds5

About cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone (PubChem CID 66578069) has the molecular formula C15H18FN3O3 and a molecular weight of 307.32 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone
PubChem CID66578069
Molecular FormulaC15H18FN3O3
Molecular Weight307.32 g/mol
Exact Mass307.13
IUPAC Namecyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](CNc2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18FN3O3/c16-12-3-4-14(19(21)22)13(7-12)17-8-10-5-6-18(9-10)15(20)11-1-2-11/h3-4,7,10-11,17H,1-2,5-6,8-9H2/t10-/m0/s1
InChIKeyJBYRBDYPLFXURD-JTQLQIEISA-N
XLogP2.40
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130359
N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 63896548
5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride
CID 66578178
N-cyclopropyl-N'-(5-fluoro-2-nitrophenyl)ethane-1,2-diamine
CID 62665396
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
(5-fluoro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206549
5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 62378347
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
N-(5-fluoro-2-nitrophenyl)cyclopentanecarboxamide
CID 110461317
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 134248212

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone (CID 66578069) is cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CC[C@@H](CNc2cc(F)ccc2[N+](=O)[O-])C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is JBYRBDYPLFXURD-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18FN3O3/c16-12-3-4-14(19(21)22)13(7-12)17-8-10-5-6-18(9-10)15(20)11-1-2-11/h3-4,7,10-11,17H,1-2,5-6,8-9H2/t10-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 307.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66578069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).