tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate

C19H29Cl3N2O5 — CID 118546189

IUPACtert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
SMILESCOC1=CC(=O)N(C(=O)C(CCC(Cl)(Cl)Cl)NC(=O)OC(C)(C)C)C1CC(C)C
InChIInChI=1S/C19H29Cl3N2O5/c1-11(2)9-13-14(28-6)10-15(25)24(13)16(26)12(7-8-19(20,21)22)23-17(27)29-18(3,4)5/h10-13H,7-9H2,1-6H3,(H,23,27)
InChIKeyPUGCYALXAUUXDU-UHFFFAOYSA-N
MW471.81 g/mol
LogP4.34
Rot. Bonds7

About tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate

tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 118546189) has the molecular formula C19H29Cl3N2O5 and a molecular weight of 471.81 g/mol. Its IUPAC name is tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
PubChem CID118546189
Molecular FormulaC19H29Cl3N2O5
Molecular Weight471.81 g/mol
Exact Mass470.11
IUPAC Nametert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
SMILESCOC1=CC(=O)N(C(=O)C(CCC(Cl)(Cl)Cl)NC(=O)OC(C)(C)C)C1CC(C)C
InChIInChI=1S/C19H29Cl3N2O5/c1-11(2)9-13-14(28-6)10-15(25)24(13)16(26)12(7-8-19(20,21)22)23-17(27)29-18(3,4)5/h10-13H,7-9H2,1-6H3,(H,23,27)
InChIKeyPUGCYALXAUUXDU-UHFFFAOYSA-N
XLogP4.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.81
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate 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

tert-butyl N-[(2R)-5,5,5-trichloro-1-[(2R)-3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
CID 118546186
N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide
CID 118546290
tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
CID 118551752
tert-butyl N-[(2R)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
CID 118551750
2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide
CID 118546179
2,2-dimethyl-N-[(2S)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide
CID 118546184
N-[(2R)-1-[(2S)-3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide
CID 118551675
(2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one
CID 144970778
N-[(2R)-1-[(2R)-3-methoxy-5-oxo-2-propyl-2H-pyrrol-1-yl]-1-oxopentan-2-yl]-2,2-dimethylpropanamide
CID 118551658
tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23656375
methyl (2S)-5,5,5-trichloro-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 129252756
N-[(2R)-1-[(2R)-3-methoxy-5-oxo-2-propyl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]propanamide
CID 118551662

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate (CID 118546189) is tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate is COC1=CC(=O)N(C(=O)C(CCC(Cl)(Cl)Cl)NC(=O)OC(C)(C)C)C1CC(C)C.
What is the InChIKey of tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate?
The InChIKey is PUGCYALXAUUXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Cl3N2O5/c1-11(2)9-13-14(28-6)10-15(25)24(13)16(26)12(7-8-19(20,21)22)23-17(27)29-18(3,4)5/h10-13H,7-9H2,1-6H3,(H,23,27).
What are the key properties of tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 471.81 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 118546189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).