[1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid

C15H22FN3O2 — CID 21105637

IUPAC[1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid
SMILESCC(C)Nc1ccc(N2CCC(CNC(=O)O)C2)c(F)c1
InChIInChI=1S/C15H22FN3O2/c1-10(2)18-12-3-4-14(13(16)7-12)19-6-5-11(9-19)8-17-15(20)21/h3-4,7,10-11,17-18H,5-6,8-9H2,1-2H3,(H,20,21)
InChIKeyQBQFWTUPXDFRRG-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.74
Rot. Bonds5

About [1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid

[1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 21105637) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is [1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid
PubChem CID21105637
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name[1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid
SMILESCC(C)Nc1ccc(N2CCC(CNC(=O)O)C2)c(F)c1
InChIInChI=1S/C15H22FN3O2/c1-10(2)18-12-3-4-14(13(16)7-12)19-6-5-11(9-19)8-17-15(20)21/h3-4,7,10-11,17-18H,5-6,8-9H2,1-2H3,(H,20,21)
InChIKeyQBQFWTUPXDFRRG-UHFFFAOYSA-N
XLogP2.74
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide
CID 72907858
[1-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]methanol
CID 112626609
[1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 21105355
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-hydroxypropanamide
CID 91790346
1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122014966
N-[[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62511752
N-methyl-1-[1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine
CID 62816102
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 91791304
[1-(2-fluoro-4-methylphenyl)pyrrolidin-3-yl]methanamine
CID 43114257
N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 125143348
[1-(4-amino-3-chloro-2-cyanophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 21105343

Frequently Asked Questions

What is the IUPAC name of [1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid (CID 21105637) is [1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid is CC(C)Nc1ccc(N2CCC(CNC(=O)O)C2)c(F)c1.
What is the InChIKey of [1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is QBQFWTUPXDFRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-10(2)18-12-3-4-14(13(16)7-12)19-6-5-11(9-19)8-17-15(20)21/h3-4,7,10-11,17-18H,5-6,8-9H2,1-2H3,(H,20,21).
What are the key properties of [1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid?
[1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 295.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 21105637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).