tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate

C18H19ClF3NO3 — CID 138978537

IUPACtert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1NC=C(C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F
InChIInChI=1S/C18H19ClF3NO3/c1-16(2,3)26-15(25)14-17(4,18(20,21)22)12(9-23-14)13(24)10-5-7-11(19)8-6-10/h5-9,14,23H,1-4H3/t14-,17+/m1/s1
InChIKeyXDVIADUXKSADQC-PBHICJAKSA-N
MW389.80 g/mol
LogP4.29
Rot. Bonds3

About tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate

tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate (PubChem CID 138978537) has the molecular formula C18H19ClF3NO3 and a molecular weight of 389.80 g/mol. Its IUPAC name is tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
PubChem CID138978537
Molecular FormulaC18H19ClF3NO3
Molecular Weight389.80 g/mol
Exact Mass389.10
IUPAC Nametert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1NC=C(C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F
InChIInChI=1S/C18H19ClF3NO3/c1-16(2,3)26-15(25)14-17(4,18(20,21)22)12(9-23-14)13(24)10-5-7-11(19)8-6-10/h5-9,14,23H,1-4H3/t14-,17+/m1/s1
InChIKeyXDVIADUXKSADQC-PBHICJAKSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959645
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962806
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962807
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962808
methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
CID 138978538
tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
CID 138978539
tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
CID 138978541
(4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone
CID 138978545
ethyl (R)-2-tert-butoxycarbonylamino-5-(4-chlorophenyl)-5-oxopentanoate
CID 67371186
Ethyl 5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 67371188
Ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate
CID 69045360
ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 70955987

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate (CID 138978537) is tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate is CC(C)(C)OC(=O)[C@H]1NC=C(C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F.
What is the InChIKey of tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
The InChIKey is XDVIADUXKSADQC-PBHICJAKSA-N. The full InChI is InChI=1S/C18H19ClF3NO3/c1-16(2,3)26-15(25)14-17(4,18(20,21)22)12(9-23-14)13(24)10-5-7-11(19)8-6-10/h5-9,14,23H,1-4H3/t14-,17+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate has a molecular weight of 389.80 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 138978537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).