[4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate

C24H24N2O3 — CID 11838521

IUPAC[4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)C2(C#N)C#N)cc1
InChIInChI=1S/C24H24N2O3/c1-14(27)29-19-4-2-18(3-5-19)20-21(24(20,12-25)13-26)22(28)23-9-15-6-16(10-23)8-17(7-15)11-23/h2-5,15-17,20-21H,6-11H2,1H3/t15?,16?,17?,20?,21-,23?/m1/s1
InChIKeyQEBXNHPUZZCFPR-DYLJKIONSA-N
MW388.47 g/mol
LogP4.14
Rot. Bonds4

About [4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate

[4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate (PubChem CID 11838521) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is [4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate
PubChem CID11838521
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name[4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)C2(C#N)C#N)cc1
InChIInChI=1S/C24H24N2O3/c1-14(27)29-19-4-2-18(3-5-19)20-21(24(20,12-25)13-26)22(28)23-9-15-6-16(10-23)8-17(7-15)11-23/h2-5,15-17,20-21H,6-11H2,1H3/t15?,16?,17?,20?,21-,23?/m1/s1
InChIKeyQEBXNHPUZZCFPR-DYLJKIONSA-N
XLogP4.14
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_B(3)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile
CID 7311010
2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile
CID 56691774
trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile
CID 7242375
2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile
CID 5088699
trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139272
[4-[(5R,8S,8aR)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenyl] acetate
CID 11878431
[4-(oxiran-2-yl)phenyl] acetate
CID 10921072
1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 56698498
(4-acetamidophenyl) adamantane-1-carboxylate
CID 51152656
(2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
CID 11946713
(4-chlorophenyl) acetate
CID 13410
(1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 40905191

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate?
The IUPAC name of [4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate (CID 11838521) is [4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate.
What is the SMILES notation for [4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate?
The canonical SMILES for [4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate is CC(=O)Oc1ccc(C2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)C2(C#N)C#N)cc1.
What is the InChIKey of [4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate?
The InChIKey is QEBXNHPUZZCFPR-DYLJKIONSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-14(27)29-19-4-2-18(3-5-19)20-21(24(20,12-25)13-26)22(28)23-9-15-6-16(10-23)8-17(7-15)11-23/h2-5,15-17,20-21H,6-11H2,1H3/t15?,16?,17?,20?,21-,23?/m1/s1.
What are the key properties of [4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate?
[4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate has a molecular weight of 388.47 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate is sourced from PubChem (CID 11838521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).