ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate

C5H8Br3NO3 — CID 3284274

IUPACethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate
SMILESCCOC(=O)NC(O)C(Br)(Br)Br
InChIInChI=1S/C5H8Br3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)
InChIKeyOKSBFSIZGGGWKO-UHFFFAOYSA-N
MW369.84 g/mol
LogP1.89
Rot. Bonds2

About ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate

ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate (PubChem CID 3284274) has the molecular formula C5H8Br3NO3 and a molecular weight of 369.84 g/mol. Its IUPAC name is ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate
PubChem CID3284274
Molecular FormulaC5H8Br3NO3
Molecular Weight369.84 g/mol
Exact Mass366.81
IUPAC Nameethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate
SMILESCCOC(=O)NC(O)C(Br)(Br)Br
InChIInChI=1S/C5H8Br3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)
InChIKeyOKSBFSIZGGGWKO-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.84
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[(1S)-2,2,2-tribromo-1-hydroxyethyl]propanamide
CID 95560516
ethyl N-(1-hydroxypropyl)carbamate
CID 87232302
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl N-(1-bromopropan-2-yl)carbamate
CID 174248965
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
ethyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 130166517
ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 104700701
ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate
CID 91015345
ethyl N-[(2S)-1-hydroxybutan-2-yl]carbamate
CID 10866636
ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate
CID 11096045
ethyl N-[1-(ethoxycarbonylamino)-2-sulfanylideneethyl]carbamate
CID 123793840
ethyl N-propan-2-ylcarbamate;propan-2-yl N-propan-2-ylcarbamate
CID 167448544

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate?
The IUPAC name of ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate (CID 3284274) is ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate.
What is the SMILES notation for ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate?
The canonical SMILES for ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate is CCOC(=O)NC(O)C(Br)(Br)Br.
What is the InChIKey of ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate?
The InChIKey is OKSBFSIZGGGWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Br3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11).
What are the key properties of ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate?
ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate has a molecular weight of 369.84 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,2,2-tribromo-1-hydroxyethyl)carbamate is sourced from PubChem (CID 3284274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).