1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate

C19H25F3N2O4 — CID 146435077

IUPAC1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1(NCc2ccc(C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25F3N2O4/c1-17(2,3)28-16(26)24-10-9-18(12-24,15(25)27-4)23-11-13-5-7-14(8-6-13)19(20,21)22/h5-8,23H,9-12H2,1-4H3
InChIKeyCNFCTWZTCGQMAN-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.35
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate (PubChem CID 146435077) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate
PubChem CID146435077
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Name1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1(NCc2ccc(C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25F3N2O4/c1-17(2,3)28-16(26)24-10-9-18(12-24,15(25)27-4)23-11-13-5-7-14(8-6-13)19(20,21)22/h5-8,23H,9-12H2,1-4H3
InChIKeyCNFCTWZTCGQMAN-UHFFFAOYSA-N
XLogP3.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxycarbonyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylic acid
CID 146425975
1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate
CID 146425858
3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 162691225
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate
CID 146465182
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
1-O-tert-butyl 4-O-methyl 4-[(2,2,2-trifluoroacetyl)amino]piperidine-1,4-dicarboxylate
CID 74890385
1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate
CID 84815102
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 145315931

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate (CID 146435077) is 1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate is COC(=O)C1(NCc2ccc(C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate?
The InChIKey is CNFCTWZTCGQMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-17(2,3)28-16(26)24-10-9-18(12-24,15(25)27-4)23-11-13-5-7-14(8-6-13)19(20,21)22/h5-8,23H,9-12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate has a molecular weight of 402.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 146435077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).