N-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide

C12H21FN2O4S — CID 70706490

IUPACN-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CS(C)(=O)=O
InChIInChI=1S/C12H21FN2O4S/c1-8(2)12(17)14-5-10-4-9(13)6-15(10)11(16)7-20(3,18)19/h8-10H,4-7H2,1-3H3,(H,14,17)/t9-,10-/m0/s1
InChIKeyCVMBYGUWDPFHER-UWVGGRQHSA-N
MW308.38 g/mol
LogP-0.26
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide

N-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide (PubChem CID 70706490) has the molecular formula C12H21FN2O4S and a molecular weight of 308.38 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide
PubChem CID70706490
Molecular FormulaC12H21FN2O4S
Molecular Weight308.38 g/mol
Exact Mass308.12
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CS(C)(=O)=O
InChIInChI=1S/C12H21FN2O4S/c1-8(2)12(17)14-5-10-4-9(13)6-15(10)11(16)7-20(3,18)19/h8-10H,4-7H2,1-3H3,(H,14,17)/t9-,10-/m0/s1
InChIKeyCVMBYGUWDPFHER-UWVGGRQHSA-N
XLogP-0.26
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide (CID 70706490) is N-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CS(C)(=O)=O.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide?
The InChIKey is CVMBYGUWDPFHER-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21FN2O4S/c1-8(2)12(17)14-5-10-4-9(13)6-15(10)11(16)7-20(3,18)19/h8-10H,4-7H2,1-3H3,(H,14,17)/t9-,10-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide?
N-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide has a molecular weight of 308.38 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(2-methylsulfonylacetyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 70706490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).