tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate

C19H24F3N3O5 — CID 59556090

IUPACtert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)C1
InChIInChI=1S/C19H24F3N3O5/c1-18(2,3)30-17(29)25-9-13(14(26)10-25)24-15(27)8-23-16(28)11-5-4-6-12(7-11)19(20,21)22/h4-7,13-14,26H,8-10H2,1-3H3,(H,23,28)(H,24,27)/t13-,14-/m0/s1
InChIKeyZFCBCJHUUPDGJV-KBPBESRZSA-N
MW431.41 g/mol
LogP1.53
Rot. Bonds4

About tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate (PubChem CID 59556090) has the molecular formula C19H24F3N3O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
PubChem CID59556090
Molecular FormulaC19H24F3N3O5
Molecular Weight431.41 g/mol
Exact Mass431.17
IUPAC Nametert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)C1
InChIInChI=1S/C19H24F3N3O5/c1-18(2,3)30-17(29)25-9-13(14(26)10-25)24-15(27)8-23-16(28)11-5-4-6-12(7-11)19(20,21)22/h4-7,13-14,26H,8-10H2,1-3H3,(H,23,28)(H,24,27)/t13-,14-/m0/s1
InChIKeyZFCBCJHUUPDGJV-KBPBESRZSA-N
XLogP1.53
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556091
tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate
CID 59361584
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 69287323
3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid
CID 77190361
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
N-[2-[[1-[4-(3-fluorophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69364743
N-[2-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66788283
N-[2-[[(3S,4S)-4-hydroxy-1-spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10391798
N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556168
tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate
CID 69285461
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate (CID 59556090) is tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is ZFCBCJHUUPDGJV-KBPBESRZSA-N. The full InChI is InChI=1S/C19H24F3N3O5/c1-18(2,3)30-17(29)25-9-13(14(26)10-25)24-15(27)8-23-16(28)11-5-4-6-12(7-11)19(20,21)22/h4-7,13-14,26H,8-10H2,1-3H3,(H,23,28)(H,24,27)/t13-,14-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 431.41 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59556090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).