tert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate

C23H31F3N2O3 — CID 86708276

IUPACtert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)C1
InChIInChI=1S/C23H31F3N2O3/c1-22(2,3)31-20(29)10-12-27-11-9-16(14-27)15-28(21(30)23(24,25)26)19-13-18(19)17-7-5-4-6-8-17/h4-8,16,18-19H,9-15H2,1-3H3/t16?,18-,19+/m0/s1
InChIKeyPPFCCPPRFYOAEA-NGFYBIIMSA-N
MW440.51 g/mol
LogP3.99
Rot. Bonds7

About tert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate

tert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate (PubChem CID 86708276) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is tert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate
PubChem CID86708276
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Nametert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)C1
InChIInChI=1S/C23H31F3N2O3/c1-22(2,3)31-20(29)10-12-27-11-9-16(14-27)15-28(21(30)23(24,25)26)19-13-18(19)17-7-5-4-6-8-17/h4-8,16,18-19H,9-15H2,1-3H3/t16?,18-,19+/m0/s1
InChIKeyPPFCCPPRFYOAEA-NGFYBIIMSA-N
XLogP3.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate (CID 86708276) is tert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate is CC(C)(C)OC(=O)CCN1CCC(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate?
The InChIKey is PPFCCPPRFYOAEA-NGFYBIIMSA-N. The full InChI is InChI=1S/C23H31F3N2O3/c1-22(2,3)31-20(29)10-12-27-11-9-16(14-27)15-28(21(30)23(24,25)26)19-13-18(19)17-7-5-4-6-8-17/h4-8,16,18-19H,9-15H2,1-3H3/t16?,18-,19+/m0/s1.
What are the key properties of tert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate?
tert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate has a molecular weight of 440.51 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 86708276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).