[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate

C19H25F3N2O4 — CID 95787301

IUPAC[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
SMILESC[C@@]1(COC(=O)CCNC(=O)OCC(F)(F)F)CCCN1Cc1ccccc1
InChIInChI=1S/C19H25F3N2O4/c1-18(9-5-11-24(18)12-15-6-3-2-4-7-15)13-27-16(25)8-10-23-17(26)28-14-19(20,21)22/h2-4,6-7H,5,8-14H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyMJCSJXZMMZAHSV-SFHVURJKSA-N
MW402.41 g/mol
LogP3.26
Rot. Bonds8

About [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate

[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate (PubChem CID 95787301) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
PubChem CID95787301
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Name[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
SMILESC[C@@]1(COC(=O)CCNC(=O)OCC(F)(F)F)CCCN1Cc1ccccc1
InChIInChI=1S/C19H25F3N2O4/c1-18(9-5-11-24(18)12-15-6-3-2-4-7-15)13-27-16(25)8-10-23-17(26)28-14-19(20,21)22/h2-4,6-7H,5,8-14H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyMJCSJXZMMZAHSV-SFHVURJKSA-N
XLogP3.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The IUPAC name of [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate (CID 95787301) is [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate.
What is the SMILES notation for [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The canonical SMILES for [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate is C[C@@]1(COC(=O)CCNC(=O)OCC(F)(F)F)CCCN1Cc1ccccc1.
What is the InChIKey of [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The InChIKey is MJCSJXZMMZAHSV-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-18(9-5-11-24(18)12-15-6-3-2-4-7-15)13-27-16(25)8-10-23-17(26)28-14-19(20,21)22/h2-4,6-7H,5,8-14H2,1H3,(H,23,26)/t18-/m0/s1.
What are the key properties of [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate has a molecular weight of 402.41 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate is sourced from PubChem (CID 95787301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).