[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate

C14H15Cl5N2O3 — CID 2306999

IUPAC[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate
SMILESO=C(N[C@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)OC[C@@H]1CCCO1
InChIInChI=1S/C14H15Cl5N2O3/c15-10-4-3-8(6-11(10)16)20-12(14(17,18)19)21-13(22)24-7-9-2-1-5-23-9/h3-4,6,9,12,20H,1-2,5,7H2,(H,21,22)/t9-,12-/m0/s1
InChIKeyPDFINVHQUYHSJC-CABZTGNLSA-N
MW436.55 g/mol
LogP5.01
Rot. Bonds5

About [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate

[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate (PubChem CID 2306999) has the molecular formula C14H15Cl5N2O3 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate
PubChem CID2306999
Molecular FormulaC14H15Cl5N2O3
Molecular Weight436.55 g/mol
Exact Mass433.95
IUPAC Name[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate
SMILESO=C(N[C@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)OC[C@@H]1CCCO1
InChIInChI=1S/C14H15Cl5N2O3/c15-10-4-3-8(6-11(10)16)20-12(14(17,18)19)21-13(22)24-7-9-2-1-5-23-9/h3-4,6,9,12,20H,1-2,5,7H2,(H,21,22)/t9-,12-/m0/s1
InChIKeyPDFINVHQUYHSJC-CABZTGNLSA-N
XLogP5.01
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.01
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

[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate
CID 34064065
[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate
CID 2306988
[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate
CID 34064069
[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate
CID 2306994
ethyl 2-[[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methoxycarbonylamino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2307005
molecular hydrogen;oxolan-2-ylmethyl N-phenylcarbamate
CID 143703074
oxolan-2-ylmethyl 2,6-dichloropyridine-4-carboxylate
CID 63841492
1-(3,4-dichlorophenyl)-2-(oxolan-2-ylmethoxy)ethanone
CID 43798272
[(2S)-oxolan-2-yl]methyl N-[2-methyl-5-[[(2S)-oxolan-2-yl]methoxycarbonylamino]phenyl]carbamate
CID 27077124
N-(3,4-dichlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 51969635
oxolan-2-ylmethyl 2-chloropyridine-4-carboxylate
CID 60704497
N-(3,4-dichlorophenyl)-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119670892

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate (CID 2306999) is [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate is O=C(N[C@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)OC[C@@H]1CCCO1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate?
The InChIKey is PDFINVHQUYHSJC-CABZTGNLSA-N. The full InChI is InChI=1S/C14H15Cl5N2O3/c15-10-4-3-8(6-11(10)16)20-12(14(17,18)19)21-13(22)24-7-9-2-1-5-23-9/h3-4,6,9,12,20H,1-2,5,7H2,(H,21,22)/t9-,12-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate?
[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate has a molecular weight of 436.55 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate is sourced from PubChem (CID 2306999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).