2-methylpropylcarbamoyl propanoate

C8H15NO3 — CID 91372845

IUPAC2-methylpropylcarbamoyl propanoate
SMILESCCC(=O)OC(=O)NCC(C)C
InChIInChI=1S/C8H15NO3/c1-4-7(10)12-8(11)9-5-6(2)3/h6H,4-5H2,1-3H3,(H,9,11)
InChIKeyIFRHAINZTJSVFB-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.31
Rot. Bonds3

About 2-methylpropylcarbamoyl propanoate

2-methylpropylcarbamoyl propanoate (PubChem CID 91372845) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-methylpropylcarbamoyl propanoate.

Molecular Properties

Compound Name2-methylpropylcarbamoyl propanoate
PubChem CID91372845
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-methylpropylcarbamoyl propanoate
SMILESCCC(=O)OC(=O)NCC(C)C
InChIInChI=1S/C8H15NO3/c1-4-7(10)12-8(11)9-5-6(2)3/h6H,4-5H2,1-3H3,(H,9,11)
InChIKeyIFRHAINZTJSVFB-UHFFFAOYSA-N
XLogP1.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propyl N-(2-methylpropyl)carbamate
CID 91192078
ethylcarbamoyl 2-chloroacetate
CID 91082001
propanoyl (113C)propanoate
CID 91179573
3-propanoyloxybutan-2-yl propanoate
CID 14494224
3-methyl-N-(2-methylpropyl)butanamide;propan-2-yl N-(2-methylpropyl)carbamate
CID 162127345
2-(2-methylpropylamino)ethyl N-ethylcarbamate
CID 138728445
ethane;N-(2-methylpropyl)acetamide
CID 142232237
ethyl 2-(2-methylpropylamino)-2-oxoacetate
CID 4143950
propanoyl 4-methylpentanoate
CID 175419414
N-(2-methylpropyl)-4-propanoylpiperazine-1-carboxamide
CID 23963068
ethyl N-[2-(2-methylpropylcarbamoylamino)ethyl]carbamate
CID 108867369
cyclohexyl N-(2-methylpropyl)carbamate
CID 123419142

Frequently Asked Questions

What is the IUPAC name of 2-methylpropylcarbamoyl propanoate?
The IUPAC name of 2-methylpropylcarbamoyl propanoate (CID 91372845) is 2-methylpropylcarbamoyl propanoate.
What is the SMILES notation for 2-methylpropylcarbamoyl propanoate?
The canonical SMILES for 2-methylpropylcarbamoyl propanoate is CCC(=O)OC(=O)NCC(C)C.
What is the InChIKey of 2-methylpropylcarbamoyl propanoate?
The InChIKey is IFRHAINZTJSVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-7(10)12-8(11)9-5-6(2)3/h6H,4-5H2,1-3H3,(H,9,11).
What are the key properties of 2-methylpropylcarbamoyl propanoate?
2-methylpropylcarbamoyl propanoate has a molecular weight of 173.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropylcarbamoyl propanoate is sourced from PubChem (CID 91372845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).