[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate

C21H23ClN2O3 — CID 42901596

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H23ClN2O3/c1-13(18(25)24-17-5-3-2-4-16(17)11-23)27-19(26)20-7-14-6-15(8-20)10-21(22,9-14)12-20/h2-5,13-15H,6-10,12H2,1H3,(H,24,25)
InChIKeyDQNOKEWRXLFZAQ-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.01
Rot. Bonds4

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate (PubChem CID 42901596) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
PubChem CID42901596
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H23ClN2O3/c1-13(18(25)24-17-5-3-2-4-16(17)11-23)27-19(26)20-7-14-6-15(8-20)10-21(22,9-14)12-20/h2-5,13-15H,6-10,12H2,1H3,(H,24,25)
InChIKeyDQNOKEWRXLFZAQ-UHFFFAOYSA-N
XLogP4.01
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448009
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448001
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3451101
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate
CID 42915934
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843907
(2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98620791
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 27361095
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 21014081
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 55417583
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271041
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 42901597

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate (CID 42901596) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate is CC(OC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
The InChIKey is DQNOKEWRXLFZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-13(18(25)24-17-5-3-2-4-16(17)11-23)27-19(26)20-7-14-6-15(8-20)10-21(22,9-14)12-20/h2-5,13-15H,6-10,12H2,1H3,(H,24,25).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate has a molecular weight of 386.88 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 42901596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).