[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate

C22H19Cl3N2O5 — CID 34064065

IUPAC[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate
SMILESO=C(N[C@@H](Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)C(Cl)(Cl)Cl)OC[C@H]1CCCO1
InChIInChI=1S/C22H19Cl3N2O5/c23-22(24,25)20(27-21(30)32-11-13-4-3-9-31-13)26-12-7-8-16-17(10-12)19(29)15-6-2-1-5-14(15)18(16)28/h1-2,5-8,10,13,20,26H,3-4,9,11H2,(H,27,30)/t13-,20-/m1/s1
InChIKeyRIWCCQGAVVTPRF-ZUOKHONESA-N
MW497.76 g/mol
LogP4.48
Rot. Bonds5

About [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate

[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate (PubChem CID 34064065) has the molecular formula C22H19Cl3N2O5 and a molecular weight of 497.76 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate
PubChem CID34064065
Molecular FormulaC22H19Cl3N2O5
Molecular Weight497.76 g/mol
Exact Mass496.04
IUPAC Name[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate
SMILESO=C(N[C@@H](Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)C(Cl)(Cl)Cl)OC[C@H]1CCCO1
InChIInChI=1S/C22H19Cl3N2O5/c23-22(24,25)20(27-21(30)32-11-13-4-3-9-31-13)26-12-7-8-16-17(10-12)19(29)15-6-2-1-5-14(15)18(16)28/h1-2,5-8,10,13,20,26H,3-4,9,11H2,(H,27,30)/t13-,20-/m1/s1
InChIKeyRIWCCQGAVVTPRF-ZUOKHONESA-N
XLogP4.48
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.76
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate
CID 2306999
[(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
molecular hydrogen;oxolan-2-ylmethyl N-phenylcarbamate
CID 143703074
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
9,10-dioxo-N-[[(2S)-oxolan-2-yl]methyl]anthracene-2-carboxamide
CID 42559548
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-oxolan-2-yl]propanoic acid
CID 165445682
[(2S)-oxolan-2-yl]methyl N-[2-methyl-5-[[(2S)-oxolan-2-yl]methoxycarbonylamino]phenyl]carbamate
CID 27077124
N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1048955
oxolan-2-ylmethyl N-(2-methyl-4-oxopentan-3-yl)carbamate
CID 54390356
[(2S)-oxolan-2-yl]methyl N-(4-nitrophenyl)carbamate
CID 7126263

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate?
The IUPAC name of [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate (CID 34064065) is [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate is O=C(N[C@@H](Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)C(Cl)(Cl)Cl)OC[C@H]1CCCO1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate?
The InChIKey is RIWCCQGAVVTPRF-ZUOKHONESA-N. The full InChI is InChI=1S/C22H19Cl3N2O5/c23-22(24,25)20(27-21(30)32-11-13-4-3-9-31-13)26-12-7-8-16-17(10-12)19(29)15-6-2-1-5-14(15)18(16)28/h1-2,5-8,10,13,20,26H,3-4,9,11H2,(H,27,30)/t13-,20-/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate?
[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate has a molecular weight of 497.76 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate is sourced from PubChem (CID 34064065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).