N-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide

C12H21F2N3O3S — CID 167752614

IUPACN-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C(N)CC2CC(F)(F)C2)C1
InChIInChI=1S/C12H21F2N3O3S/c1-21(19,20)16-9-2-3-17(7-9)11(18)10(15)4-8-5-12(13,14)6-8/h8-10,16H,2-7,15H2,1H3/t9-,10?/m0/s1
InChIKeyVPVVYPCPIFXNPE-RGURZIINSA-N
MW325.38 g/mol
LogP-0.10
Rot. Bonds5

About N-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide

N-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 167752614) has the molecular formula C12H21F2N3O3S and a molecular weight of 325.38 g/mol. Its IUPAC name is N-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID167752614
Molecular FormulaC12H21F2N3O3S
Molecular Weight325.38 g/mol
Exact Mass325.13
IUPAC NameN-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C(N)CC2CC(F)(F)C2)C1
InChIInChI=1S/C12H21F2N3O3S/c1-21(19,20)16-9-2-3-17(7-9)11(18)10(15)4-8-5-12(13,14)6-8/h8-10,16H,2-7,15H2,1H3/t9-,10?/m0/s1
InChIKeyVPVVYPCPIFXNPE-RGURZIINSA-N
XLogP-0.10
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(cyclopentylcarbonyl)tetrahydro-1H-pyrrol-3-yl]methanesulfonamide
CID 53016569
N-[(3R*,4S*)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinyl]methanesulfonamide
CID 72878479
4,4-difluoro-N-[[2-(methanesulfonamido)cyclopentyl]methyl]pyrrolidine-2-carboxamide
CID 120350949
N-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide
CID 131686067
N-(Cyclohexylmethyl)-4,4-difluoro-1-(1-methanesulfonylazetidin-3-YL)pyrrolidine-2-carboxamide
CID 132439748
N-[(3S,4R)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 133109514
4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide
CID 146123144
N-[4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 156605337
N-[[1-(5-methylhexanoyl)pyrrolidin-2-yl]methyl]methanesulfonamide
CID 171509803
N-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 95051789
N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 95051790
N-(1-methylsulfonylpyrrolidin-3-yl)cyclohexanecarboxamide
CID 110871251

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide (CID 167752614) is N-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(C(=O)C(N)CC2CC(F)(F)C2)C1.
What is the InChIKey of N-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is VPVVYPCPIFXNPE-RGURZIINSA-N. The full InChI is InChI=1S/C12H21F2N3O3S/c1-21(19,20)16-9-2-3-17(7-9)11(18)10(15)4-8-5-12(13,14)6-8/h8-10,16H,2-7,15H2,1H3/t9-,10?/m0/s1.
What are the key properties of N-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 325.38 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-amino-3-(3,3-difluorocyclobutyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 167752614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).