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

C15H25F3N2O — CID 155261578

IUPAC[(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone
SMILESCC(C)(C)N[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@@H]1F
InChIInChI=1S/C15H25F3N2O/c1-14(2,3)19-12-9-20(8-11(12)16)13(21)10-4-6-15(17,18)7-5-10/h10-12,19H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyXRZTWTPUDZCHPP-NWDGAFQWSA-N
MW306.37 g/mol
LogP2.75
Rot. Bonds2

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

[(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone (PubChem CID 155261578) has the molecular formula C15H25F3N2O and a molecular weight of 306.37 g/mol. Its IUPAC name is [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone
PubChem CID155261578
Molecular FormulaC15H25F3N2O
Molecular Weight306.37 g/mol
Exact Mass306.19
IUPAC Name[(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone
SMILESCC(C)(C)N[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@@H]1F
InChIInChI=1S/C15H25F3N2O/c1-14(2,3)19-12-9-20(8-11(12)16)13(21)10-4-6-15(17,18)7-5-10/h10-12,19H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyXRZTWTPUDZCHPP-NWDGAFQWSA-N
XLogP2.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-2-cyclohexyl-1-(pyrrolidin-1-yl)ethan-1-one
CID 23646031
(S)-2-amino-2-cyclohexyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone
CID 9838664
(2S)-2-amino-2-cyclohexyl-1-(3-fluoropyrrolidin-1-yl)ethanone
CID 10220206
(S)-2-Amino-2-cyclohexyl-1-((S)-3-fluoro-pyrrolidin-1-yl)-ethanone
CID 44458594
(S)-2-Amino-2-cyclohexyl-1-((R)-3-fluoro-pyrrolidin-1-yl)-ethanone
CID 44458603
(S)-2-Amino-2-cyclohexyl-1-(3,3-difluoro-pyrrolidin-1-yl)-ethanone
CID 44458617
(S)-2-Amino-2-cyclohexyl-1-((3R,4R)-3,4-difluoro-pyrrolidin-1-yl)-ethanone
CID 44402967
(S)-2-Amino-2-cyclohexyl-1-(3,4-difluoro-pyrrolidin-1-yl)-ethanone
CID 44402971
(S)-2-Amino-2-cyclohexyl-1-(2,3,4,5-tetrafluoro-pyrrolidin-1-yl)-ethanone
CID 44402972
1-(3-Cyclohexylalanyl)pyrrolidine
CID 10656779
(S)-2-Amino-2-cyclohexyl-1-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-ethanone
CID 44402970
(2S)-N-ethyl-1-[1-(methylcarbamoyl)cyclohexyl]pyrrolidine-2-carboxamide
CID 75411486

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone?
The IUPAC name of [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone (CID 155261578) is [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone.
What is the SMILES notation for [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone?
The canonical SMILES for [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone is CC(C)(C)N[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@@H]1F.
What is the InChIKey of [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone?
The InChIKey is XRZTWTPUDZCHPP-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H25F3N2O/c1-14(2,3)19-12-9-20(8-11(12)16)13(21)10-4-6-15(17,18)7-5-10/h10-12,19H,4-9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of [(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone?
[(3R,4S)-3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone has a molecular weight of 306.37 g/mol, XLogP of 2.75, 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]-(4,4-difluorocyclohexyl)methanone is sourced from PubChem (CID 155261578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).