[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate

C21H30N2O4 — CID 9487760

IUPAC[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1CC=CCC1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N2O4/c1-13(27-19(25)17-5-3-2-4-6-17)18(24)22-20(26)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-3,13-17H,4-12H2,1H3,(H2,22,23,24,26)/t13-,14?,15?,16?,17-,21?/m0/s1
InChIKeyVKDGLJBKEQZVHV-SCLWLPJFSA-N
MW374.48 g/mol
LogP3.07
Rot. Bonds4

About [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate

[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 9487760) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID9487760
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1CC=CCC1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N2O4/c1-13(27-19(25)17-5-3-2-4-6-17)18(24)22-20(26)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-3,13-17H,4-12H2,1H3,(H2,22,23,24,26)/t13-,14?,15?,16?,17-,21?/m0/s1
InChIKeyVKDGLJBKEQZVHV-SCLWLPJFSA-N
XLogP3.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 9487762
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932412
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 8020130
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932203
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8508004
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8554124
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 9458688
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932488
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 30803642
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8814797
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644984
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932060

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate (CID 9487760) is [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate is C[C@H](OC(=O)[C@H]1CC=CCC1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is VKDGLJBKEQZVHV-SCLWLPJFSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-13(27-19(25)17-5-3-2-4-6-17)18(24)22-20(26)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-3,13-17H,4-12H2,1H3,(H2,22,23,24,26)/t13-,14?,15?,16?,17-,21?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 9487760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).