N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide

C17H26FN3O2S — CID 128974621

IUPACN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
SMILESCN1CCOC(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)C1
InChIInChI=1S/C17H26FN3O2S/c1-19-5-6-23-16(12-19)17(22)20(2)10-14-8-13(18)9-21(14)11-15-4-3-7-24-15/h3-4,7,13-14,16H,5-6,8-12H2,1-2H3/t13-,14-,16?/m0/s1
InChIKeyJPMGXILLHFPJJP-ADTLFGHVSA-N
MW355.48 g/mol
LogP1.45
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide

N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide (PubChem CID 128974621) has the molecular formula C17H26FN3O2S and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
PubChem CID128974621
Molecular FormulaC17H26FN3O2S
Molecular Weight355.48 g/mol
Exact Mass355.17
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
SMILESCN1CCOC(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)C1
InChIInChI=1S/C17H26FN3O2S/c1-19-5-6-23-16(12-19)17(22)20(2)10-14-8-13(18)9-21(14)11-15-4-3-7-24-15/h3-4,7,13-14,16H,5-6,8-12H2,1-2H3/t13-,14-,16?/m0/s1
InChIKeyJPMGXILLHFPJJP-ADTLFGHVSA-N
XLogP1.45
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide (CID 128974621) is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide is CN1CCOC(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)C1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide?
The InChIKey is JPMGXILLHFPJJP-ADTLFGHVSA-N. The full InChI is InChI=1S/C17H26FN3O2S/c1-19-5-6-23-16(12-19)17(22)20(2)10-14-8-13(18)9-21(14)11-15-4-3-7-24-15/h3-4,7,13-14,16H,5-6,8-12H2,1-2H3/t13-,14-,16?/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide is sourced from PubChem (CID 128974621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).