(2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid

C16H23FN2O2 — CID 67445507

IUPAC(2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(CNc2cccc(F)c2)CCCN1C(=O)O
InChIInChI=1S/C16H23FN2O2/c1-15(2,3)16(8-5-9-19(16)14(20)21)11-18-13-7-4-6-12(17)10-13/h4,6-7,10,18H,5,8-9,11H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyTUDXHQFNNVNAEI-INIZCTEOSA-N
MW294.37 g/mol
LogP3.80
Rot. Bonds3

About (2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid

(2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 67445507) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is (2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid
PubChem CID67445507
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name(2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(CNc2cccc(F)c2)CCCN1C(=O)O
InChIInChI=1S/C16H23FN2O2/c1-15(2,3)16(8-5-9-19(16)14(20)21)11-18-13-7-4-6-12(17)10-13/h4,6-7,10,18H,5,8-9,11H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyTUDXHQFNNVNAEI-INIZCTEOSA-N
XLogP3.80
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid
CID 90464997
2-tert-butyl-2-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 146297722
2-tert-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 166651726
(2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid
CID 87389998
N-[2-(4,4-diethylpiperidin-1-yl)ethyl]-3-fluoroaniline
CID 63503645
2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
CID 67451439
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
1-[1-(aminomethyl)cyclopentyl]-3-(3-fluorophenyl)urea
CID 63767680
1-(2-amino-2-methylpropyl)-N-(3-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120848161
2-(3-fluoroanilino)-4,4-dimethylpentanamide
CID 55156390
(2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
CID 69409369
3-ethyl-1-[(3-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145789

Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid (CID 67445507) is (2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)[C@@]1(CNc2cccc(F)c2)CCCN1C(=O)O.
What is the InChIKey of (2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is TUDXHQFNNVNAEI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-15(2,3)16(8-5-9-19(16)14(20)21)11-18-13-7-4-6-12(17)10-13/h4,6-7,10,18H,5,8-9,11H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid?
(2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 294.37 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67445507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).