ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate

C12H21NO3 — CID 103837341

IUPACethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C1CC1(C)C
InChIInChI=1S/C12H21NO3/c1-4-16-10(14)6-5-7-13-11(15)9-8-12(9,2)3/h9H,4-8H2,1-3H3,(H,13,15)
InChIKeyZTMXPQZXANZULJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.49
Rot. Bonds6

About ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate

ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate (PubChem CID 103837341) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate
PubChem CID103837341
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C1CC1(C)C
InChIInChI=1S/C12H21NO3/c1-4-16-10(14)6-5-7-13-11(15)9-8-12(9,2)3/h9H,4-8H2,1-3H3,(H,13,15)
InChIKeyZTMXPQZXANZULJ-UHFFFAOYSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 14140662
ethyl 4-[(1-methylcyclopentanecarbonyl)amino]butanoate
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ethyl 4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
CID 119290932
ethyl 4-[[(2S)-piperidine-2-carbonyl]amino]butanoate
CID 103809125
ethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate
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ethyl 4-(piperidine-2-carbonylamino)butanoate;hydrochloride
CID 119290922
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate
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ethyl 4-[(4-methylpiperidine-4-carbonyl)amino]butanoate
CID 64576191

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate?
The IUPAC name of ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate (CID 103837341) is ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate is CCOC(=O)CCCNC(=O)C1CC1(C)C.
What is the InChIKey of ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate?
The InChIKey is ZTMXPQZXANZULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-16-10(14)6-5-7-13-11(15)9-8-12(9,2)3/h9H,4-8H2,1-3H3,(H,13,15).
What are the key properties of ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate?
ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate has a molecular weight of 227.30 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate is sourced from PubChem (CID 103837341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).