methyl N-(2-formylbutyl)carbamate

C7H13NO3 — CID 123511386

IUPACmethyl N-(2-formylbutyl)carbamate
SMILESCCC(C=O)CNC(=O)OC
InChIInChI=1S/C7H13NO3/c1-3-6(5-9)4-8-7(10)11-2/h5-6H,3-4H2,1-2H3,(H,8,10)
InChIKeyURKXUSVAULVXAH-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.57
Rot. Bonds4

About methyl N-(2-formylbutyl)carbamate

methyl N-(2-formylbutyl)carbamate (PubChem CID 123511386) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is methyl N-(2-formylbutyl)carbamate.

Molecular Properties

Compound Namemethyl N-(2-formylbutyl)carbamate
PubChem CID123511386
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Namemethyl N-(2-formylbutyl)carbamate
SMILESCCC(C=O)CNC(=O)OC
InChIInChI=1S/C7H13NO3/c1-3-6(5-9)4-8-7(10)11-2/h5-6H,3-4H2,1-2H3,(H,8,10)
InChIKeyURKXUSVAULVXAH-UHFFFAOYSA-N
XLogP0.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-(methoxycarbonylamino)butan-2-yl]carbamate
CID 54287904
methyl N-(2-ethoxypropyl)carbamate
CID 115649304
methyl (4R)-4-formylhexanoate
CID 12728710
tert-butyl N-(2-hydroxy-3-oxopropyl)carbamate;methoxymethane
CID 142468263
(2-formyl-3-hydroxypropyl) N-ethylcarbamate
CID 91253334
tert-butyl N-[2-(cyclohexylmethyl)-3-oxopropyl]carbamate
CID 84730029
ethane;fluoromethane;methyl N-[(2S)-1-oxobutan-2-yl]carbamate
CID 144903743
methyl N-(3-methoxy-2-methylpropyl)carbamate
CID 115593989
methyl N-(3-acetamido-2-hydroxypropyl)carbamate
CID 23527594
methyl N-(3,3-difluoro-2-hydroxypropyl)carbamate
CID 103769673
tert-butyl N-(2-methyl-3-oxopropyl)carbamate
CID 19791000
1-oxopropan-2-yl N-ethylcarbamate
CID 144603296

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-formylbutyl)carbamate?
The IUPAC name of methyl N-(2-formylbutyl)carbamate (CID 123511386) is methyl N-(2-formylbutyl)carbamate.
What is the SMILES notation for methyl N-(2-formylbutyl)carbamate?
The canonical SMILES for methyl N-(2-formylbutyl)carbamate is CCC(C=O)CNC(=O)OC.
What is the InChIKey of methyl N-(2-formylbutyl)carbamate?
The InChIKey is URKXUSVAULVXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-6(5-9)4-8-7(10)11-2/h5-6H,3-4H2,1-2H3,(H,8,10).
What are the key properties of methyl N-(2-formylbutyl)carbamate?
methyl N-(2-formylbutyl)carbamate has a molecular weight of 159.19 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-formylbutyl)carbamate is sourced from PubChem (CID 123511386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).