propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate

C12H18Cl6N2O5 — CID 92840466

IUPACpropyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate
SMILESCCCOC(=O)NC(O[C@@H](NC(=O)OCCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl6N2O5/c1-3-5-23-9(21)19-7(11(13,14)15)25-8(12(16,17)18)20-10(22)24-6-4-2/h7-8H,3-6H2,1-2H3,(H,19,21)(H,20,22)/t7-,8?/m1/s1
InChIKeyHQLKAFIOCDNOON-GVHYBUMESA-N
MW483.00 g/mol
LogP4.67
Rot. Bonds8

About propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate

propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate (PubChem CID 92840466) has the molecular formula C12H18Cl6N2O5 and a molecular weight of 483.00 g/mol. Its IUPAC name is propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Namepropyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate
PubChem CID92840466
Molecular FormulaC12H18Cl6N2O5
Molecular Weight483.00 g/mol
Exact Mass479.93
IUPAC Namepropyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate
SMILESCCCOC(=O)NC(O[C@@H](NC(=O)OCCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl6N2O5/c1-3-5-23-9(21)19-7(11(13,14)15)25-8(12(16,17)18)20-10(22)24-6-4-2/h7-8H,3-6H2,1-2H3,(H,19,21)(H,20,22)/t7-,8?/m1/s1
InChIKeyHQLKAFIOCDNOON-GVHYBUMESA-N
XLogP4.67
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate with MolForge

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Related Compounds

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CID 174469306
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CID 57248624
propyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424364
ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate
CID 5061853
2-(propoxycarbonylamino)butanedioic acid
CID 142164460
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3-amino-2-(propoxycarbonylamino)propanoic acid
CID 54022488
ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424721
butane;propyl N-hydroxycarbamate
CID 174767978
ethane;propyl N-methylcarbamate
CID 142560404
propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate
CID 141447720

Frequently Asked Questions

What is the IUPAC name of propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate?
The IUPAC name of propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate (CID 92840466) is propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate.
What is the SMILES notation for propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate?
The canonical SMILES for propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate is CCCOC(=O)NC(O[C@@H](NC(=O)OCCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate?
The InChIKey is HQLKAFIOCDNOON-GVHYBUMESA-N. The full InChI is InChI=1S/C12H18Cl6N2O5/c1-3-5-23-9(21)19-7(11(13,14)15)25-8(12(16,17)18)20-10(22)24-6-4-2/h7-8H,3-6H2,1-2H3,(H,19,21)(H,20,22)/t7-,8?/m1/s1.
What are the key properties of propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate?
propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate has a molecular weight of 483.00 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate is sourced from PubChem (CID 92840466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).