[5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate

C13H17FN4O3 — CID 155092287

IUPAC[5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate
SMILESCN1CC(OC(N)=O)CC1C(=O)NNc1ccc(F)cc1
InChIInChI=1S/C13H17FN4O3/c1-18-7-10(21-13(15)20)6-11(18)12(19)17-16-9-4-2-8(14)3-5-9/h2-5,10-11,16H,6-7H2,1H3,(H2,15,20)(H,17,19)
InChIKeyDXUJAXJMXJZYAU-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.44
Rot. Bonds4

About [5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate

[5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate (PubChem CID 155092287) has the molecular formula C13H17FN4O3 and a molecular weight of 296.30 g/mol. Its IUPAC name is [5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate
PubChem CID155092287
Molecular FormulaC13H17FN4O3
Molecular Weight296.30 g/mol
Exact Mass296.13
IUPAC Name[5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate
SMILESCN1CC(OC(N)=O)CC1C(=O)NNc1ccc(F)cc1
InChIInChI=1S/C13H17FN4O3/c1-18-7-10(21-13(15)20)6-11(18)12(19)17-16-9-4-2-8(14)3-5-9/h2-5,10-11,16H,6-7H2,1H3,(H2,15,20)(H,17,19)
InChIKeyDXUJAXJMXJZYAU-UHFFFAOYSA-N
XLogP0.44
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-fluorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2-carbohydrazide
CID 134209959
N-cyclopropyl-4-fluoro-2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carboxamide
CID 134210112
(2R)-1-(benzenesulfonyl)-N'-(4-fluorophenyl)pyrrolidine-2-carbohydrazide
CID 51935537
(1-methylpiperidin-4-yl) N-(4-fluorophenyl)carbamate
CID 5112796
[4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate
CID 134209963
(2S)-1-acetyl-N-(4-fluorophenyl)-4-methylpiperazine-2-carboxamide
CID 124978428
(2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide
CID 128983915
(3R,5S)-3-diethoxyphosphoryl-N-(4-fluorophenyl)-2-methyl-1,2-oxazolidine-5-carboxamide
CID 71525228
(2S,4S)-4-methoxy-1-methyl-N-(2-phenylpyrimidin-5-yl)pyrrolidine-2-carboxamide
CID 128977951
N-cyclopropyl-4,4-difluoro-2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carboxamide
CID 134210028
4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide
CID 134211803
(2S,4S)-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-4-methoxy-1-methylpyrrolidine-2-carboxamide
CID 154757165

Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate?
The IUPAC name of [5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate (CID 155092287) is [5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate.
What is the SMILES notation for [5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate?
The canonical SMILES for [5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate is CN1CC(OC(N)=O)CC1C(=O)NNc1ccc(F)cc1.
What is the InChIKey of [5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate?
The InChIKey is DXUJAXJMXJZYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O3/c1-18-7-10(21-13(15)20)6-11(18)12(19)17-16-9-4-2-8(14)3-5-9/h2-5,10-11,16H,6-7H2,1H3,(H2,15,20)(H,17,19).
What are the key properties of [5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate?
[5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate has a molecular weight of 296.30 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluoroanilino)carbamoyl]-1-methylpyrrolidin-3-yl] carbamate is sourced from PubChem (CID 155092287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).