tert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate

C21H27F3N2O3 — CID 86708279

IUPACtert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)C1
InChIInChI=1S/C21H27F3N2O3/c1-20(2,3)29-19(28)25-10-9-14(12-25)13-26(18(27)21(22,23)24)17-11-16(17)15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3/t14-,16-,17+/m0/s1
InChIKeyMZOCLBUOVUKCRA-BHYGNILZSA-N
MW412.45 g/mol
LogP4.19
Rot. Bonds4

About tert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 86708279) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID86708279
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Nametert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)C1
InChIInChI=1S/C21H27F3N2O3/c1-20(2,3)29-19(28)25-10-9-14(12-25)13-26(18(27)21(22,23)24)17-11-16(17)15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3/t14-,16-,17+/m0/s1
InChIKeyMZOCLBUOVUKCRA-BHYGNILZSA-N
XLogP4.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate (CID 86708279) is tert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MZOCLBUOVUKCRA-BHYGNILZSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-20(2,3)29-19(28)25-10-9-14(12-25)13-26(18(27)21(22,23)24)17-11-16(17)15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3/t14-,16-,17+/m0/s1.
What are the key properties of tert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86708279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).