tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C21H29F3N2O3 — CID 156694635

IUPACtert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)cc2)C[C@H]1CN1CCOCC1
InChIInChI=1S/C21H29F3N2O3/c1-20(2,3)29-19(27)26-13-16(12-18(26)14-25-8-10-28-11-9-25)15-4-6-17(7-5-15)21(22,23)24/h4-7,16,18H,8-14H2,1-3H3/t16?,18-/m0/s1
InChIKeyMIHZAZRMOREWKJ-DAFXYXGESA-N
MW414.47 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 156694635) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID156694635
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Nametert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)cc2)C[C@H]1CN1CCOCC1
InChIInChI=1S/C21H29F3N2O3/c1-20(2,3)29-19(27)26-13-16(12-18(26)14-25-8-10-28-11-9-25)15-4-6-17(7-5-15)21(22,23)24/h4-7,16,18H,8-14H2,1-3H3/t16?,18-/m0/s1
InChIKeyMIHZAZRMOREWKJ-DAFXYXGESA-N
XLogP4.13
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 156694625
tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 141241322
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773924
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139293916
tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 58002290
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156774761
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
CID 68795070

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 156694635) is tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)cc2)C[C@H]1CN1CCOCC1.
What is the InChIKey of tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is MIHZAZRMOREWKJ-DAFXYXGESA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-20(2,3)29-19(27)26-13-16(12-18(26)14-25-8-10-28-11-9-25)15-4-6-17(7-5-15)21(22,23)24/h4-7,16,18H,8-14H2,1-3H3/t16?,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156694635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).