tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid

C16H21F3N2O2 — CID 66969433

IUPACtert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H21F3N2O2/c1-15(2,3)21(14(22)23)13-8-9-20(10-13)12-6-4-11(5-7-12)16(17,18)19/h4-7,13H,8-10H2,1-3H3,(H,22,23)/t13-/m1/s1
InChIKeyMDTWZSSMYLKONQ-CYBMUJFWSA-N
MW330.35 g/mol
LogP4.06
Rot. Bonds2

About tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 66969433) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
PubChem CID66969433
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Nametert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H21F3N2O2/c1-15(2,3)21(14(22)23)13-8-9-20(10-13)12-6-4-11(5-7-12)16(17,18)19/h4-7,13H,8-10H2,1-3H3,(H,22,23)/t13-/m1/s1
InChIKeyMDTWZSSMYLKONQ-CYBMUJFWSA-N
XLogP4.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid (CID 66969433) is tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CCN(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is MDTWZSSMYLKONQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-15(2,3)21(14(22)23)13-8-9-20(10-13)12-6-4-11(5-7-12)16(17,18)19/h4-7,13H,8-10H2,1-3H3,(H,22,23)/t13-/m1/s1.
What are the key properties of tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 330.35 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 66969433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).