[(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C19H33FN3O2+ — CID 23647729

IUPAC[(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](C1CCC(N(C)C(=O)C2CC2)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H32FN3O2/c1-12(17(21)19(25)23-10-9-15(20)11-23)13-5-7-16(8-6-13)22(2)18(24)14-3-4-14/h12-17H,3-11,21H2,1-2H3/p+1/t12-,13?,15-,16?,17-/m0/s1
InChIKeyJARWZTRYNLRZAE-KPPTXXMDSA-O
MW354.49 g/mol
LogP1.23
Rot. Bonds5

About [(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 23647729) has the molecular formula C19H33FN3O2+ and a molecular weight of 354.49 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID23647729
Molecular FormulaC19H33FN3O2+
Molecular Weight354.49 g/mol
Exact Mass354.26
IUPAC Name[(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](C1CCC(N(C)C(=O)C2CC2)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H32FN3O2/c1-12(17(21)19(25)23-10-9-15(20)11-23)13-5-7-16(8-6-13)22(2)18(24)14-3-4-14/h12-17H,3-11,21H2,1-2H3/p+1/t12-,13?,15-,16?,17-/m0/s1
InChIKeyJARWZTRYNLRZAE-KPPTXXMDSA-O
XLogP1.23
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium with MolForge

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Related Compounds

N-(Trans-4-{(1s,2s)-2-Amino-3-[(3s)-3-Fluoropyrrolidin-1-Yl]-1-Methyl-3-Oxopropyl}cyclohexyl)-N-Methylacetamide
CID 16122596
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-[4-(N-methylacetamido)cyclohexyl]-3-oxopropan-2-aminium
CID 23647728
(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
N-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide;hydrochloride
CID 17748274
[(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
CID 24916923
(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
N-((1S,4r)-4-((2S,3S)-3-amino-4-((S)-3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl)cyclohexyl)acetamide
CID 44433617
(2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide;hydrochloride
CID 49797361
N-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-N-methylcyclopropanecarboxamide;hydrochloride
CID 49797362

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 23647729) is [(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](C1CCC(N(C)C(=O)C2CC2)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is JARWZTRYNLRZAE-KPPTXXMDSA-O. The full InChI is InChI=1S/C19H32FN3O2/c1-12(17(21)19(25)23-10-9-15(20)11-23)13-5-7-16(8-6-13)22(2)18(24)14-3-4-14/h12-17H,3-11,21H2,1-2H3/p+1/t12-,13?,15-,16?,17-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 354.49 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-[cyclopropanecarbonyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 23647729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).