[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate

C13H13Cl5N2O4 — CID 163144407

IUPAC[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
SMILESCC(C)OC(=O)N[C@@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H13Cl5N2O4/c1-6(2)23-12(22)20-10(13(16,17)18)24-11(21)19-7-3-4-8(14)9(15)5-7/h3-6,10H,1-2H3,(H,19,21)(H,20,22)/t10-/m0/s1
InChIKeyKZKNRQLIMCRRRU-JTQLQIEISA-N
MW438.52 g/mol
LogP5.37
Rot. Bonds4

About [(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate

[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate (PubChem CID 163144407) has the molecular formula C13H13Cl5N2O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is [(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate.

Molecular Properties

Compound Name[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
PubChem CID163144407
Molecular FormulaC13H13Cl5N2O4
Molecular Weight438.52 g/mol
Exact Mass435.93
IUPAC Name[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
SMILESCC(C)OC(=O)N[C@@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H13Cl5N2O4/c1-6(2)23-12(22)20-10(13(16,17)18)24-11(21)19-7-3-4-8(14)9(15)5-7/h3-6,10H,1-2H3,(H,19,21)(H,20,22)/t10-/m0/s1
InChIKeyKZKNRQLIMCRRRU-JTQLQIEISA-N
XLogP5.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 71675444
[(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate
CID 163149557
propan-2-yl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 51062424
propan-2-yl N-(3-chloro-4-formylphenyl)carbamate
CID 12553757
propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
CID 131843684
(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid
CID 57172176
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712
2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid
CID 174279250
2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate
CID 159240660
[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate
CID 175522325
propan-2-yl N-(3-propan-2-ylphenyl)carbamate
CID 15649383
3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide
CID 3091285

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate?
The IUPAC name of [(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate (CID 163144407) is [(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate.
What is the SMILES notation for [(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate?
The canonical SMILES for [(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate is CC(C)OC(=O)N[C@@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl.
What is the InChIKey of [(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate?
The InChIKey is KZKNRQLIMCRRRU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13Cl5N2O4/c1-6(2)23-12(22)20-10(13(16,17)18)24-11(21)19-7-3-4-8(14)9(15)5-7/h3-6,10H,1-2H3,(H,19,21)(H,20,22)/t10-/m0/s1.
What are the key properties of [(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate?
[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate has a molecular weight of 438.52 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate is sourced from PubChem (CID 163144407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).