(2-formyl-3-hydroxypropyl) N-ethylcarbamate

C7H13NO4 — CID 91253334

IUPAC(2-formyl-3-hydroxypropyl) N-ethylcarbamate
SMILESCCNC(=O)OCC(C=O)CO
InChIInChI=1S/C7H13NO4/c1-2-8-7(11)12-5-6(3-9)4-10/h3,6,10H,2,4-5H2,1H3,(H,8,11)
InChIKeyCRQJAMOPHXILMD-UHFFFAOYSA-N
MW175.18 g/mol
LogP-0.46
Rot. Bonds5

About (2-formyl-3-hydroxypropyl) N-ethylcarbamate

(2-formyl-3-hydroxypropyl) N-ethylcarbamate (PubChem CID 91253334) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (2-formyl-3-hydroxypropyl) N-ethylcarbamate.

Molecular Properties

Compound Name(2-formyl-3-hydroxypropyl) N-ethylcarbamate
PubChem CID91253334
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(2-formyl-3-hydroxypropyl) N-ethylcarbamate
SMILESCCNC(=O)OCC(C=O)CO
InChIInChI=1S/C7H13NO4/c1-2-8-7(11)12-5-6(3-9)4-10/h3,6,10H,2,4-5H2,1H3,(H,8,11)
InChIKeyCRQJAMOPHXILMD-UHFFFAOYSA-N
XLogP-0.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-formyl-3-hydroxypropyl) N-methylcarbamate
CID 91070764
[3-(ethylcarbamoyloxy)-2-methylpropyl] N-ethylcarbamate
CID 58493133
1-oxopropan-2-yl N-ethylcarbamate
CID 144603296
azane;ethyl N-ethylcarbamate
CID 88547448
methyl N-(2-formylbutyl)carbamate
CID 123511386
butan-2-one;[3-(ethylcarbamoyloxy)-2-methoxypropyl] N-ethylcarbamate;methane
CID 157151127
2-(2-methylpropoxycarbonylamino)butyl N-ethylcarbamate
CID 3115351
4-(ethylcarbamoyloxy)butyl N-ethylcarbamate;methane
CID 158264947
bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate
CID 59950979
2-(2-methylpropylamino)ethyl N-ethylcarbamate
CID 138728445
[3-(ethylcarbamoyloxy)-2-[4-oxo-4-(4-oxobutylamino)butoxy]propyl] N-ethylcarbamate
CID 58341019
2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate
CID 100978128

Frequently Asked Questions

What is the IUPAC name of (2-formyl-3-hydroxypropyl) N-ethylcarbamate?
The IUPAC name of (2-formyl-3-hydroxypropyl) N-ethylcarbamate (CID 91253334) is (2-formyl-3-hydroxypropyl) N-ethylcarbamate.
What is the SMILES notation for (2-formyl-3-hydroxypropyl) N-ethylcarbamate?
The canonical SMILES for (2-formyl-3-hydroxypropyl) N-ethylcarbamate is CCNC(=O)OCC(C=O)CO.
What is the InChIKey of (2-formyl-3-hydroxypropyl) N-ethylcarbamate?
The InChIKey is CRQJAMOPHXILMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-2-8-7(11)12-5-6(3-9)4-10/h3,6,10H,2,4-5H2,1H3,(H,8,11).
What are the key properties of (2-formyl-3-hydroxypropyl) N-ethylcarbamate?
(2-formyl-3-hydroxypropyl) N-ethylcarbamate has a molecular weight of 175.18 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-3-hydroxypropyl) N-ethylcarbamate is sourced from PubChem (CID 91253334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).