ethyl carbamate

C21H49N7O14 — CID 158786750

IUPACethyl carbamate
SMILESCCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O
InChIInChI=1S/7C3H7NO2/c7*1-2-6-3(4)5/h7*2H2,1H3,(H2,4,5)
InChIKeyIRTWDLHXPOONII-UHFFFAOYSA-N
MW623.66 g/mol
LogP0.71
Rot. Bonds7

About ethyl carbamate

ethyl carbamate (PubChem CID 158786750) has the molecular formula C21H49N7O14 and a molecular weight of 623.66 g/mol. Its IUPAC name is ethyl carbamate.

Molecular Properties

Compound Nameethyl carbamate
PubChem CID158786750
Molecular FormulaC21H49N7O14
Molecular Weight623.66 g/mol
Exact Mass623.33
IUPAC Nameethyl carbamate
SMILESCCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O
InChIInChI=1S/7C3H7NO2/c7*1-2-6-3(4)5/h7*2H2,1H3,(H2,4,5)
InChIKeyIRTWDLHXPOONII-UHFFFAOYSA-N
XLogP0.71
TPSA366.24 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.66
LogP ≤ 50.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl carbamate
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ethyl carbamate
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ethyl carbamate;platinum
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CID 173388727
CID 173388727
ethyl carbamate;oxotitanium
CID 174887508
acetic acid;ethyl carbamate
CID 157349378
boric acid;ethyl carbamate
CID 161179489
ethyl carbamate;bis(2-methylprop-1-ene)
CID 159122273
carbonothioic O,S-acid;ethyl carbamate
CID 87891814
ethyl carbamate;propanoic acid
CID 158069728
acetaldehyde;ethyl carbamate
CID 23340289
ethyl carbamate;hexane-1,6-diamine
CID 161407066

Frequently Asked Questions

What is the IUPAC name of ethyl carbamate?
The IUPAC name of ethyl carbamate (CID 158786750) is ethyl carbamate.
What is the SMILES notation for ethyl carbamate?
The canonical SMILES for ethyl carbamate is CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.
What is the InChIKey of ethyl carbamate?
The InChIKey is IRTWDLHXPOONII-UHFFFAOYSA-N. The full InChI is InChI=1S/7C3H7NO2/c7*1-2-6-3(4)5/h7*2H2,1H3,(H2,4,5).
What are the key properties of ethyl carbamate?
ethyl carbamate has a molecular weight of 623.66 g/mol, XLogP of 0.71, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate is sourced from PubChem (CID 158786750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).