4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid

C10H14N2O3 — CID 61040006

IUPAC4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid
SMILESN#CCCN(C(=O)CCC(=O)O)C1CC1
InChIInChI=1S/C10H14N2O3/c11-6-1-7-12(8-2-3-8)9(13)4-5-10(14)15/h8H,1-5,7H2,(H,14,15)
InChIKeyQTHFUGUORSHGHU-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.76
Rot. Bonds6

About 4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid

4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid (PubChem CID 61040006) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid
PubChem CID61040006
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid
SMILESN#CCCN(C(=O)CCC(=O)O)C1CC1
InChIInChI=1S/C10H14N2O3/c11-6-1-7-12(8-2-3-8)9(13)4-5-10(14)15/h8H,1-5,7H2,(H,14,15)
InChIKeyQTHFUGUORSHGHU-UHFFFAOYSA-N
XLogP0.76
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[Methyl(propan-2-yl)carbamoyl]propanoic acid
CID 16787139
3-[N,N-bis(2-cyanoethyl)carbamoyl]propanoic acid
CID 4158573
4-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 61605707
4-[Cyclopropyl(propyl)amino]-4-oxobutanoic acid
CID 43270140
2-Cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid
CID 10561215
4-[Bis(cyanomethyl)amino]-4-oxobutanoic acid
CID 20116053
4-[2-Cyanoethyl(methyl)amino]-4-oxobutanoic acid
CID 28386395
4-[Cyclopropyl(ethyl)amino]-4-oxobutanoic acid
CID 43263945
4-[Cyclopropyl(methyl)amino]-4-oxobutanoic acid
CID 43264711
4-[2-Cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid
CID 43578393
4-[2-Cyanoethyl(2-methylpropyl)amino]-4-oxobutanoic acid
CID 60661707
4-[2-Cyanopropyl(ethyl)amino]-4-oxobutanoic acid
CID 60948362

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid (CID 61040006) is 4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid is N#CCCN(C(=O)CCC(=O)O)C1CC1.
What is the InChIKey of 4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid?
The InChIKey is QTHFUGUORSHGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c11-6-1-7-12(8-2-3-8)9(13)4-5-10(14)15/h8H,1-5,7H2,(H,14,15).
What are the key properties of 4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid?
4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid has a molecular weight of 210.23 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 61040006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).