[3-(butylamino)-3-oxopropyl] formate

C8H15NO3 — CID 57094792

IUPAC[3-(butylamino)-3-oxopropyl] formate
SMILESCCCCNC(=O)CCOC=O
InChIInChI=1S/C8H15NO3/c1-2-3-5-9-8(11)4-6-12-7-10/h7H,2-6H2,1H3,(H,9,11)
InChIKeyZPFYDTIRKHIOEE-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.47
Rot. Bonds7

About [3-(butylamino)-3-oxopropyl] formate

[3-(butylamino)-3-oxopropyl] formate (PubChem CID 57094792) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is [3-(butylamino)-3-oxopropyl] formate.

Molecular Properties

Compound Name[3-(butylamino)-3-oxopropyl] formate
PubChem CID57094792
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name[3-(butylamino)-3-oxopropyl] formate
SMILESCCCCNC(=O)CCOC=O
InChIInChI=1S/C8H15NO3/c1-2-3-5-9-8(11)4-6-12-7-10/h7H,2-6H2,1H3,(H,9,11)
InChIKeyZPFYDTIRKHIOEE-UHFFFAOYSA-N
XLogP0.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-oxo-3-(pentylamino)propyl] formate
CID 58262423
N-[7-(pentanoylamino)heptyl]pentanamide
CID 4139658
N'-(3-butoxypropyl)-N-butylbutanediamide
CID 4602776
N-butyl-4-chlorobutanamide
CID 4218503
6-(butylamino)-6-oxohexanoic acid
CID 43529485
methane;3-methoxy-N-pentylpropanamide
CID 157319265
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522

Frequently Asked Questions

What is the IUPAC name of [3-(butylamino)-3-oxopropyl] formate?
The IUPAC name of [3-(butylamino)-3-oxopropyl] formate (CID 57094792) is [3-(butylamino)-3-oxopropyl] formate.
What is the SMILES notation for [3-(butylamino)-3-oxopropyl] formate?
The canonical SMILES for [3-(butylamino)-3-oxopropyl] formate is CCCCNC(=O)CCOC=O.
What is the InChIKey of [3-(butylamino)-3-oxopropyl] formate?
The InChIKey is ZPFYDTIRKHIOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-2-3-5-9-8(11)4-6-12-7-10/h7H,2-6H2,1H3,(H,9,11).
What are the key properties of [3-(butylamino)-3-oxopropyl] formate?
[3-(butylamino)-3-oxopropyl] formate has a molecular weight of 173.21 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylamino)-3-oxopropyl] formate is sourced from PubChem (CID 57094792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).