N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide

C15H28F2N4O3S — CID 142695645

IUPACN-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CCCN1CC[C@H](N)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C15H28F2N4O3S/c1-25(23,24)19-9-13-3-2-7-20(13)8-5-12(18)10-21-11-15(16,17)6-4-14(21)22/h12-13,19H,2-11,18H2,1H3/t12-,13-/m0/s1
InChIKeyGVROESXRVJICEG-STQMWFEESA-N
MW382.48 g/mol
LogP-0.02
Rot. Bonds8

About N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide

N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide (PubChem CID 142695645) has the molecular formula C15H28F2N4O3S and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide
PubChem CID142695645
Molecular FormulaC15H28F2N4O3S
Molecular Weight382.48 g/mol
Exact Mass382.19
IUPAC NameN-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CCCN1CC[C@H](N)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C15H28F2N4O3S/c1-25(23,24)19-9-13-3-2-7-20(13)8-5-12(18)10-21-11-15(16,17)6-4-14(21)22/h12-13,19H,2-11,18H2,1H3/t12-,13-/m0/s1
InChIKeyGVROESXRVJICEG-STQMWFEESA-N
XLogP-0.02
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide (CID 142695645) is N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@@H]1CCCN1CC[C@H](N)CN1CC(F)(F)CCC1=O.
What is the InChIKey of N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
The InChIKey is GVROESXRVJICEG-STQMWFEESA-N. The full InChI is InChI=1S/C15H28F2N4O3S/c1-25(23,24)19-9-13-3-2-7-20(13)8-5-12(18)10-21-11-15(16,17)6-4-14(21)22/h12-13,19H,2-11,18H2,1H3/t12-,13-/m0/s1.
What are the key properties of N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide has a molecular weight of 382.48 g/mol, XLogP of -0.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 142695645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).