tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid

C18H23F3N2O4 — CID 67443015

IUPACtert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)23(16(25)26)13-8-9-22(11-13)15(24)10-12-4-6-14(7-5-12)27-18(19,20)21/h4-7,13H,8-11H2,1-3H3,(H,25,26)/t13-/m0/s1
InChIKeyGCMHODBUDCOHTE-ZDUSSCGKSA-N
MW388.39 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 67443015) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
PubChem CID67443015
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Nametert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)23(16(25)26)13-8-9-22(11-13)15(24)10-12-4-6-14(7-5-12)27-18(19,20)21/h4-7,13H,8-11H2,1-3H3,(H,25,26)/t13-/m0/s1
InChIKeyGCMHODBUDCOHTE-ZDUSSCGKSA-N
XLogP3.51
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N,N-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidine-3-carboxamide
CID 52539875
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 119381637
1-[4-(dimethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110866811
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598
tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid
CID 69095599
1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55746191
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 120749619
1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97252988
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 67442096
2-phenyl-1-[3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]ethanone
CID 42844188
1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90639254

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid (CID 67443015) is tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is GCMHODBUDCOHTE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-17(2,3)23(16(25)26)13-8-9-22(11-13)15(24)10-12-4-6-14(7-5-12)27-18(19,20)21/h4-7,13H,8-11H2,1-3H3,(H,25,26)/t13-/m0/s1.
What are the key properties of tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 388.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 67443015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).