tert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid

C16H23FN2O2 — CID 67328300

IUPACtert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(N2CCCC2)c(F)c1)C(=O)O
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)19(15(20)21)11-12-6-7-14(13(17)10-12)18-8-4-5-9-18/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,20,21)
InChIKeyWVOPIBZUQNCEHN-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid

tert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid (PubChem CID 67328300) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid
PubChem CID67328300
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(N2CCCC2)c(F)c1)C(=O)O
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)19(15(20)21)11-12-6-7-14(13(17)10-12)18-8-4-5-9-18/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,20,21)
InChIKeyWVOPIBZUQNCEHN-UHFFFAOYSA-N
XLogP3.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(E)-N,N-diethyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 147874675
4-[4-(Trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 67041949
2-Oxo-3-(p-tolyl)-1,3-oxazolidine
CID 237191
methyl (2S)-5-fluoro-2-methyl-2,3-dihydroindole-1-carboxylate
CID 101549346
methyl (2S)-6-fluoro-2-methyl-2,3-dihydroindole-1-carboxylate
CID 134969071
Tert-butyl benzyl(4-fluorophenyl)carbamate
CID 156599472
Tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
2,3-Dihydro-1H-indole-1-carboxylic acid
CID 18762444
Benzyl-carboxy-methyl-phenylazanium
CID 53788895
1-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]-N,N-dimethylmethanamine
CID 10381295
Benzyl-(4-fluorophenyl)carbamic acid
CID 17951705
4-[4-(4-Fluorophenyl)phenyl]piperazine-1-carboxylic acid
CID 17974189

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid?
The IUPAC name of tert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid (CID 67328300) is tert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid?
The canonical SMILES for tert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid is CC(C)(C)N(Cc1ccc(N2CCCC2)c(F)c1)C(=O)O.
What is the InChIKey of tert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid?
The InChIKey is WVOPIBZUQNCEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-16(2,3)19(15(20)21)11-12-6-7-14(13(17)10-12)18-8-4-5-9-18/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid?
tert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid has a molecular weight of 294.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid is sourced from PubChem (CID 67328300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).