tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate

C16H20ClF3N2O2 — CID 175141152

IUPACtert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C16H20ClF3N2O2/c1-15(2,3)24-14(23)21-11-6-7-22(9-11)13-5-4-10(8-12(13)17)16(18,19)20/h4-5,8,11H,6-7,9H2,1-3H3,(H,21,23)
InChIKeyAWBYLFJWVIXOIL-UHFFFAOYSA-N
MW364.80 g/mol
LogP4.46
Rot. Bonds2

About tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 175141152) has the molecular formula C16H20ClF3N2O2 and a molecular weight of 364.80 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
PubChem CID175141152
Molecular FormulaC16H20ClF3N2O2
Molecular Weight364.80 g/mol
Exact Mass364.12
IUPAC Nametert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C16H20ClF3N2O2/c1-15(2,3)24-14(23)21-11-6-7-22(9-11)13-5-4-10(8-12(13)17)16(18,19)20/h4-5,8,11H,6-7,9H2,1-3H3,(H,21,23)
InChIKeyAWBYLFJWVIXOIL-UHFFFAOYSA-N
XLogP4.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 141496913
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460
tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
CID 91506279
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate
CID 155741652
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate (CID 175141152) is tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is AWBYLFJWVIXOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N2O2/c1-15(2,3)24-14(23)21-11-6-7-22(9-11)13-5-4-10(8-12(13)17)16(18,19)20/h4-5,8,11H,6-7,9H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 364.80 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175141152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).