(3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate

C12H23NO4 — CID 146481418

IUPAC(3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate
SMILESCCCOCC(C)C(C)OC(=O)C(C)NC=O
InChIInChI=1S/C12H23NO4/c1-5-6-16-7-9(2)11(4)17-12(15)10(3)13-8-14/h8-11H,5-7H2,1-4H3,(H,13,14)
InChIKeyHMLSOALFPPEHAU-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.12
Rot. Bonds9

About (3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate

(3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate (PubChem CID 146481418) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate.

Molecular Properties

Compound Name(3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate
PubChem CID146481418
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate
SMILESCCCOCC(C)C(C)OC(=O)C(C)NC=O
InChIInChI=1S/C12H23NO4/c1-5-6-16-7-9(2)11(4)17-12(15)10(3)13-8-14/h8-11H,5-7H2,1-4H3,(H,13,14)
InChIKeyHMLSOALFPPEHAU-UHFFFAOYSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-propoxyhexan-2-yl 2-formamidopropanoate
CID 146481405
methyl (2R)-2-formamidopropanoate
CID 11651157
N-[1-(2-methylpropoxy)-3-propoxypropan-2-yl]formamide;2,3,3-trimethylbutan-2-amine
CID 167491163
propyl 2-methyl-3-propoxypropanoate
CID 54511577
methyl 3-propoxy-2-(propoxymethyl)propanoate
CID 176614670
2-formamido-N-propylpropanamide
CID 64990441
2,3,4-trimethyl-1-propoxypentane
CID 121286105
3-ethoxy-2-formamidopropanoic acid
CID 81079931
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
3-methyl-1-propoxypentan-2-amine
CID 79446501
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate?
The IUPAC name of (3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate (CID 146481418) is (3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate.
What is the SMILES notation for (3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate?
The canonical SMILES for (3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate is CCCOCC(C)C(C)OC(=O)C(C)NC=O.
What is the InChIKey of (3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate?
The InChIKey is HMLSOALFPPEHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-6-16-7-9(2)11(4)17-12(15)10(3)13-8-14/h8-11H,5-7H2,1-4H3,(H,13,14).
What are the key properties of (3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate?
(3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate has a molecular weight of 245.32 g/mol, XLogP of 1.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-propoxybutan-2-yl) 2-formamidopropanoate is sourced from PubChem (CID 146481418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).