[bis(1-hydroxyethyl)amino] hydrogen carbonate

C5H11NO5 — CID 57058437

IUPAC[bis(1-hydroxyethyl)amino] hydrogen carbonate
SMILESCC(O)N(OC(=O)O)C(C)O
InChIInChI=1S/C5H11NO5/c1-3(7)6(4(2)8)11-5(9)10/h3-4,7-8H,1-2H3,(H,9,10)
InChIKeyJMJGRMDUBGMRRK-UHFFFAOYSA-N
MW165.14 g/mol
LogP-0.43
Rot. Bonds3

About [bis(1-hydroxyethyl)amino] hydrogen carbonate

[bis(1-hydroxyethyl)amino] hydrogen carbonate (PubChem CID 57058437) has the molecular formula C5H11NO5 and a molecular weight of 165.14 g/mol. Its IUPAC name is [bis(1-hydroxyethyl)amino] hydrogen carbonate.

Molecular Properties

Compound Name[bis(1-hydroxyethyl)amino] hydrogen carbonate
PubChem CID57058437
Molecular FormulaC5H11NO5
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name[bis(1-hydroxyethyl)amino] hydrogen carbonate
SMILESCC(O)N(OC(=O)O)C(C)O
InChIInChI=1S/C5H11NO5/c1-3(7)6(4(2)8)11-5(9)10/h3-4,7-8H,1-2H3,(H,9,10)
InChIKeyJMJGRMDUBGMRRK-UHFFFAOYSA-N
XLogP-0.43
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[bis(1-hydroxyethyl)amino] acetate
CID 57208315
[bis(1-hydroxyethyl)amino] 2-hydroxypropanoate
CID 87220172
[carboxyoxy(methyl)amino] hydrogen carbonate
CID 23295715
1-(dimethylamino)ethanol;2-hydroxypropanoic acid
CID 21124980
(2S)-2-hydroxypropanoic acid;methyl hydrogen carbonate
CID 158096678
(1-hydroxy-2-methylpropyl) hydrogen carbonate
CID 141230497
2-hydroxypropanoic acid
CID 87075455
2-methylpropanoic acid;ruthenium
CID 88674751
N,N-dimethylmethanamine;2-hydroxypropanoic acid
CID 173198650
[bis(1-hydroxyethyl)amino]oxy-methoxy-oxophosphanium
CID 57227498
3-chlorobutan-2-yl hydrogen carbonate
CID 18667716
1-[bis(1-hydroxyethyl)amino]oxypropan-2-ol
CID 57284867

Frequently Asked Questions

What is the IUPAC name of [bis(1-hydroxyethyl)amino] hydrogen carbonate?
The IUPAC name of [bis(1-hydroxyethyl)amino] hydrogen carbonate (CID 57058437) is [bis(1-hydroxyethyl)amino] hydrogen carbonate.
What is the SMILES notation for [bis(1-hydroxyethyl)amino] hydrogen carbonate?
The canonical SMILES for [bis(1-hydroxyethyl)amino] hydrogen carbonate is CC(O)N(OC(=O)O)C(C)O.
What is the InChIKey of [bis(1-hydroxyethyl)amino] hydrogen carbonate?
The InChIKey is JMJGRMDUBGMRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5/c1-3(7)6(4(2)8)11-5(9)10/h3-4,7-8H,1-2H3,(H,9,10).
What are the key properties of [bis(1-hydroxyethyl)amino] hydrogen carbonate?
[bis(1-hydroxyethyl)amino] hydrogen carbonate has a molecular weight of 165.14 g/mol, XLogP of -0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(1-hydroxyethyl)amino] hydrogen carbonate is sourced from PubChem (CID 57058437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).