[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate

C19H26N2O3 — CID 8519598

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate
SMILESC[C@](C#N)(NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3)C1CC1
InChIInChI=1S/C19H26N2O3/c1-19(10-20,15-2-3-15)21-16(22)9-24-18(23)17-13-5-11-4-12(7-13)8-14(17)6-11/h11-15,17H,2-9H2,1H3,(H,21,22)/t11?,12?,13?,14?,17?,19-/m1/s1
InChIKeyGGLUKUJKLJNXQE-DWLQEXBCSA-N
MW330.43 g/mol
LogP2.41
Rot. Bonds5

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 8519598) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate
PubChem CID8519598
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate
SMILESC[C@](C#N)(NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3)C1CC1
InChIInChI=1S/C19H26N2O3/c1-19(10-20,15-2-3-15)21-16(22)9-24-18(23)17-13-5-11-4-12(7-13)8-14(17)6-11/h11-15,17H,2-9H2,1H3,(H,21,22)/t11?,12?,13?,14?,17?,19-/m1/s1
InChIKeyGGLUKUJKLJNXQE-DWLQEXBCSA-N
XLogP2.41
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate with MolForge

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Related Compounds

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 23306372
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861907
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191540
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7750033
4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226047
[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203717
[2-(cyclopentylamino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518445
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654646
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912031
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654647
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013431

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate (CID 8519598) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate is C[C@](C#N)(NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is GGLUKUJKLJNXQE-DWLQEXBCSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(10-20,15-2-3-15)21-16(22)9-24-18(23)17-13-5-11-4-12(7-13)8-14(17)6-11/h11-15,17H,2-9H2,1H3,(H,21,22)/t11?,12?,13?,14?,17?,19-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 8519598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).