N-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide

C16H27F2N3O2 — CID 143146331

IUPACN-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCC(C[C@H](N)C(=O)N2CCC(F)(F)C2)CC1
InChIInChI=1S/C16H27F2N3O2/c1-11(22)20(2)13-5-3-12(4-6-13)9-14(19)15(23)21-8-7-16(17,18)10-21/h12-14H,3-10,19H2,1-2H3/t12?,13?,14-/m0/s1
InChIKeyXSAUBDZYCVWBMU-RUXDESIVSA-N
MW331.41 g/mol
LogP1.61
Rot. Bonds4

About N-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide

N-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide (PubChem CID 143146331) has the molecular formula C16H27F2N3O2 and a molecular weight of 331.41 g/mol. Its IUPAC name is N-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide
PubChem CID143146331
Molecular FormulaC16H27F2N3O2
Molecular Weight331.41 g/mol
Exact Mass331.21
IUPAC NameN-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCC(C[C@H](N)C(=O)N2CCC(F)(F)C2)CC1
InChIInChI=1S/C16H27F2N3O2/c1-11(22)20(2)13-5-3-12(4-6-13)9-14(19)15(23)21-8-7-16(17,18)10-21/h12-14H,3-10,19H2,1-2H3/t12?,13?,14-/m0/s1
InChIKeyXSAUBDZYCVWBMU-RUXDESIVSA-N
XLogP1.61
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-2-cyclohexyl-1-(pyrrolidin-1-yl)ethan-1-one
CID 23646031
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
Cyclohexylalanine derived inhibitor, 26
CID 23647729
(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-(3,3-difluoro-azetidin-1-yl)-ethanone
CID 44403069
(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
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide?
The IUPAC name of N-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide (CID 143146331) is N-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide?
The canonical SMILES for N-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide is CC(=O)N(C)C1CCC(C[C@H](N)C(=O)N2CCC(F)(F)C2)CC1.
What is the InChIKey of N-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide?
The InChIKey is XSAUBDZYCVWBMU-RUXDESIVSA-N. The full InChI is InChI=1S/C16H27F2N3O2/c1-11(22)20(2)13-5-3-12(4-6-13)9-14(19)15(23)21-8-7-16(17,18)10-21/h12-14H,3-10,19H2,1-2H3/t12?,13?,14-/m0/s1.
What are the key properties of N-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide?
N-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide has a molecular weight of 331.41 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]cyclohexyl]-N-methylacetamide is sourced from PubChem (CID 143146331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).