[(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone

C14H23F3N2O — CID 155261595

IUPAC[(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone
SMILESCC(C)(C)N[C@@H]1CN(C(=O)C2CCC(F)(F)C2)C[C@@H]1F
InChIInChI=1S/C14H23F3N2O/c1-13(2,3)18-11-8-19(7-10(11)15)12(20)9-4-5-14(16,17)6-9/h9-11,18H,4-8H2,1-3H3/t9?,10-,11+/m0/s1
InChIKeyRNGURQIGUFZCOW-QXXIUIOUSA-N
MW292.34 g/mol
LogP2.36
Rot. Bonds2

About [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone

[(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone (PubChem CID 155261595) has the molecular formula C14H23F3N2O and a molecular weight of 292.34 g/mol. Its IUPAC name is [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone
PubChem CID155261595
Molecular FormulaC14H23F3N2O
Molecular Weight292.34 g/mol
Exact Mass292.18
IUPAC Name[(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone
SMILESCC(C)(C)N[C@@H]1CN(C(=O)C2CCC(F)(F)C2)C[C@@H]1F
InChIInChI=1S/C14H23F3N2O/c1-13(2,3)18-11-8-19(7-10(11)15)12(20)9-4-5-14(16,17)6-9/h9-11,18H,4-8H2,1-3H3/t9?,10-,11+/m0/s1
InChIKeyRNGURQIGUFZCOW-QXXIUIOUSA-N
XLogP2.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone?
The IUPAC name of [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone (CID 155261595) is [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone.
What is the SMILES notation for [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone?
The canonical SMILES for [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone is CC(C)(C)N[C@@H]1CN(C(=O)C2CCC(F)(F)C2)C[C@@H]1F.
What is the InChIKey of [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone?
The InChIKey is RNGURQIGUFZCOW-QXXIUIOUSA-N. The full InChI is InChI=1S/C14H23F3N2O/c1-13(2,3)18-11-8-19(7-10(11)15)12(20)9-4-5-14(16,17)6-9/h9-11,18H,4-8H2,1-3H3/t9?,10-,11+/m0/s1.
What are the key properties of [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone?
[(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone has a molecular weight of 292.34 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone is sourced from PubChem (CID 155261595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).