lithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate

C9H14LiNO2 — CID 177230986

IUPAClithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate
SMILESCCN(C/C=C/C(=O)[O-])C1CC1.[Li+]
InChIInChI=1S/C9H15NO2.Li/c1-2-10(8-5-6-8)7-3-4-9(11)12;/h3-4,8H,2,5-7H2,1H3,(H,11,12);/q;+1/p-1/b4-3+;
InChIKeyNDEVZIDCRIFIAQ-BJILWQEISA-M
MW175.16 g/mol
LogP-3.22
Rot. Bonds5

About lithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate

lithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate (PubChem CID 177230986) has the molecular formula C9H14LiNO2 and a molecular weight of 175.16 g/mol. Its IUPAC name is lithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate.

Molecular Properties

Compound Namelithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate
PubChem CID177230986
Molecular FormulaC9H14LiNO2
Molecular Weight175.16 g/mol
Exact Mass175.12
IUPAC Namelithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate
SMILESCCN(C/C=C/C(=O)[O-])C1CC1.[Li+]
InChIInChI=1S/C9H15NO2.Li/c1-2-10(8-5-6-8)7-3-4-9(11)12;/h3-4,8H,2,5-7H2,1H3,(H,11,12);/q;+1/p-1/b4-3+;
InChIKeyNDEVZIDCRIFIAQ-BJILWQEISA-M
XLogP-3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 5-3.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-[cyclopropyl(propyl)amino]but-2-enoate
CID 80549163
N-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine
CID 77051732
4-[cyclopropyl(ethyl)amino]butan-2-one
CID 43243301
ethyl (E)-4-[cyclopropyl(2-methoxyethyl)amino]but-2-enoate
CID 80548905
1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one
CID 78968289
[4-(diethylamino)cyclohexyl] acetate
CID 174440980
N,N-diethyl-4-methylcyclohexan-1-amine;ethane
CID 145372894
methyl 4-[cyclohexyl(ethyl)amino]-2-ethylbut-2-enoate
CID 77101295
methyl 4-[ethyl(piperidin-4-yl)amino]-2-methylbut-2-enoate
CID 77075285
1-cyclopropyl-3-ethyl-3-methyl-1-prop-2-enylurea
CID 116657097
4-[cyclopropyl(ethyl)amino]-2,2-dimethylbutanoic acid
CID 65248437
5-(diethylamino)piperidine-2-carboxylic acid
CID 83831744

Frequently Asked Questions

What is the IUPAC name of lithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate?
The IUPAC name of lithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate (CID 177230986) is lithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate.
What is the SMILES notation for lithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate?
The canonical SMILES for lithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate is CCN(C/C=C/C(=O)[O-])C1CC1.[Li+].
What is the InChIKey of lithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate?
The InChIKey is NDEVZIDCRIFIAQ-BJILWQEISA-M. The full InChI is InChI=1S/C9H15NO2.Li/c1-2-10(8-5-6-8)7-3-4-9(11)12;/h3-4,8H,2,5-7H2,1H3,(H,11,12);/q;+1/p-1/b4-3+;.
What are the key properties of lithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate?
lithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate has a molecular weight of 175.16 g/mol, XLogP of -3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (E)-4-[cyclopropyl(ethyl)amino]but-2-enoate is sourced from PubChem (CID 177230986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).