(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine

C21H28F4N2O4S — CID 175590052

IUPAC(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CN(CC1(c2ccc(F)c(C(F)(F)F)c2)CC1)S(=O)O
InChIInChI=1S/C21H28F4N2O4S/c1-19(2,3)31-18(28)27-10-4-5-15(27)12-26(32(29)30)13-20(8-9-20)14-6-7-17(22)16(11-14)21(23,24)25/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3,(H,29,30)/t15-/m0/s1
InChIKeyNJJIRZXMSOVNCM-HNNXBMFYSA-N
MW480.52 g/mol
LogP4.71
Rot. Bonds6

About (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine

(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine (PubChem CID 175590052) has the molecular formula C21H28F4N2O4S and a molecular weight of 480.52 g/mol. Its IUPAC name is (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine
PubChem CID175590052
Molecular FormulaC21H28F4N2O4S
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CN(CC1(c2ccc(F)c(C(F)(F)F)c2)CC1)S(=O)O
InChIInChI=1S/C21H28F4N2O4S/c1-19(2,3)31-18(28)27-10-4-5-15(27)12-26(32(29)30)13-20(8-9-20)14-6-7-17(22)16(11-14)21(23,24)25/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3,(H,29,30)/t15-/m0/s1
InChIKeyNJJIRZXMSOVNCM-HNNXBMFYSA-N
XLogP4.71
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate
CID 155699119
(2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
CID 155146303
2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 155146299
(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
CID 155146624
tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69019989
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate
CID 160858869
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate
CID 97167122

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine?
The IUPAC name of (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine (CID 175590052) is (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine?
The canonical SMILES for (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine is CC(C)(C)OC(=O)N1CCC[C@H]1CN(CC1(c2ccc(F)c(C(F)(F)F)c2)CC1)S(=O)O.
What is the InChIKey of (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine?
The InChIKey is NJJIRZXMSOVNCM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28F4N2O4S/c1-19(2,3)31-18(28)27-10-4-5-15(27)12-26(32(29)30)13-20(8-9-20)14-6-7-17(22)16(11-14)21(23,24)25/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3,(H,29,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine?
(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine has a molecular weight of 480.52 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine is sourced from PubChem (CID 175590052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).