[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate

C19H26N2O4 — CID 23306372

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@](C#N)(NC(=O)COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)C1CC1
InChIInChI=1S/C19H26N2O4/c1-17(11-20,14-2-3-14)21-15(22)9-25-16(23)18-5-12-4-13(6-18)8-19(24,7-12)10-18/h12-14,24H,2-10H2,1H3,(H,21,22)/t12-,13-,17+,18?,19?/m0/s1
InChIKeyAGQWCEAKFWXSTB-JBXGPJPESA-N
MW346.43 g/mol
LogP1.67
Rot. Bonds5

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate (PubChem CID 23306372) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
PubChem CID23306372
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@](C#N)(NC(=O)COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)C1CC1
InChIInChI=1S/C19H26N2O4/c1-17(11-20,14-2-3-14)21-15(22)9-25-16(23)18-5-12-4-13(6-18)8-19(24,7-12)10-18/h12-14,24H,2-10H2,1H3,(H,21,22)/t12-,13-,17+,18?,19?/m0/s1
InChIKeyAGQWCEAKFWXSTB-JBXGPJPESA-N
XLogP1.67
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate with MolForge

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Related Compounds

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate
CID 8519598
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489777
[2-(1-adamantylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 18532833
[2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489736
[2-oxo-2-(propylcarbamoylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 21268393
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4572658
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589377
[2-(4-carbamoylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3894790
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 26002838
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98277313
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98313870

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate (CID 23306372) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate is C[C@](C#N)(NC(=O)COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is AGQWCEAKFWXSTB-JBXGPJPESA-N. The full InChI is InChI=1S/C19H26N2O4/c1-17(11-20,14-2-3-14)21-15(22)9-25-16(23)18-5-12-4-13(6-18)8-19(24,7-12)10-18/h12-14,24H,2-10H2,1H3,(H,21,22)/t12-,13-,17+,18?,19?/m0/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 23306372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).