(S)-2-Amino-2-cyclohexyl-1-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-ethanone

C12H20F2N2O — CID 44402970

IUPAC(2S)-2-amino-2-cyclohexyl-1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethanone
SMILESC1CCC(CC1)[C@@H](C(=O)N2C[C@@H]([C@H](C2)F)F)N
InChIInChI=1S/C12H20F2N2O/c13-9-6-16(7-10(9)14)12(17)11(15)8-4-2-1-3-5-8/h8-11H,1-7,15H2/t9-,10-,11-/m0/s1
InChIKeyKSMDMFVYXQVQCE-DCAQKATOSA-N
MW246.30 g/mol
LogP1.80
Rot. Bonds2

About (S)-2-Amino-2-cyclohexyl-1-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-ethanone

(S)-2-Amino-2-cyclohexyl-1-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-ethanone (PubChem CID 44402970) has the molecular formula C12H20F2N2O and a molecular weight of 246.30 g/mol. Its IUPAC name is (2S)-2-amino-2-cyclohexyl-1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name(S)-2-Amino-2-cyclohexyl-1-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-ethanone
PubChem CID44402970
Molecular FormulaC12H20F2N2O
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(2S)-2-amino-2-cyclohexyl-1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethanone
SMILESC1CCC(CC1)[C@@H](C(=O)N2C[C@@H]([C@H](C2)F)F)N
InChIInChI=1S/C12H20F2N2O/c13-9-6-16(7-10(9)14)12(17)11(15)8-4-2-1-3-5-8/h8-11H,1-7,15H2/t9-,10-,11-/m0/s1
InChIKeyKSMDMFVYXQVQCE-DCAQKATOSA-N
XLogP1.80
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity272

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (S)-2-Amino-2-cyclohexyl-1-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-ethanone with MolForge

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Related Compounds

(2S)-2-amino-2-cyclohexyl-1-(pyrrolidin-1-yl)ethan-1-one
CID 23646031
Chg-Pro-CN
CID 11075394
N-(Trans-4-{(1s,2s)-2-Amino-3-[(3s)-3-Fluoropyrrolidin-1-Yl]-1-Methyl-3-Oxopropyl}cyclohexyl)-N-Methylacetamide
CID 16122596
1-(2-Amino-2-cyclohexylacetyl)pyrrolidine-2-carbonitrile
CID 22387295
Chg-boroPro
CID 57689732
Cyclohexylalanine derived inhibitor, 26
CID 23647729
(2S)-2-amino-2-cyclohexyl-1-(piperidin-1-yl)ethan-1-one
CID 23646030
(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-(3-fluoro-azetidin-1-yl)-ethanone
CID 44403068
(S)-2-Amino-2-cyclohexyl-1-(3,3-difluoro-azetidin-1-yl)-ethanone
CID 44403069
(S)-2-Amino-2-cyclohexyl-1-((S)-3-fluoro-pyrrolidin-1-yl)-ethanone
CID 44458594

Frequently Asked Questions

What is the IUPAC name of (S)-2-Amino-2-cyclohexyl-1-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-ethanone?
The IUPAC name of (S)-2-Amino-2-cyclohexyl-1-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-ethanone (CID 44402970) is (2S)-2-amino-2-cyclohexyl-1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethanone.
What is the SMILES notation for (S)-2-Amino-2-cyclohexyl-1-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-ethanone?
The canonical SMILES for (S)-2-Amino-2-cyclohexyl-1-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-ethanone is C1CCC(CC1)[C@@H](C(=O)N2C[C@@H]([C@H](C2)F)F)N.
What is the InChIKey of (S)-2-Amino-2-cyclohexyl-1-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-ethanone?
The InChIKey is KSMDMFVYXQVQCE-DCAQKATOSA-N. The full InChI is InChI=1S/C12H20F2N2O/c13-9-6-16(7-10(9)14)12(17)11(15)8-4-2-1-3-5-8/h8-11H,1-7,15H2/t9-,10-,11-/m0/s1.
What are the key properties of (S)-2-Amino-2-cyclohexyl-1-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-ethanone?
(S)-2-Amino-2-cyclohexyl-1-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-ethanone has a molecular weight of 246.30 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-Amino-2-cyclohexyl-1-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-ethanone is sourced from PubChem (CID 44402970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).