(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate

C24H31NO3 — CID 42885164

IUPAC(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2)C(=O)N1CCCC1
InChIInChI=1S/C24H31NO3/c1-17(21(26)25-9-5-6-10-25)28-22(27)24-14-18-11-19(15-24)13-23(12-18,16-24)20-7-3-2-4-8-20/h2-4,7-8,17-19H,5-6,9-16H2,1H3
InChIKeyXLHLICYPVUTZGQ-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.08
Rot. Bonds4

About (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate (PubChem CID 42885164) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate
PubChem CID42885164
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2)C(=O)N1CCCC1
InChIInChI=1S/C24H31NO3/c1-17(21(26)25-9-5-6-10-25)28-22(27)24-14-18-11-19(15-24)13-23(12-18,16-24)20-7-3-2-4-8-20/h2-4,7-8,17-19H,5-6,9-16H2,1H3
InChIKeyXLHLICYPVUTZGQ-UHFFFAOYSA-N
XLogP4.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 27919005
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408279
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone
CID 98537815
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate
CID 55525758
1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone
CID 130269344
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 42901597
3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid
CID 130247690
3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone
CID 52990849

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate?
The IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate (CID 42885164) is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate.
What is the SMILES notation for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate?
The canonical SMILES for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate is CC(OC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2)C(=O)N1CCCC1.
What is the InChIKey of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate?
The InChIKey is XLHLICYPVUTZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-17(21(26)25-9-5-6-10-25)28-22(27)24-14-18-11-19(15-24)13-23(12-18,16-24)20-7-3-2-4-8-20/h2-4,7-8,17-19H,5-6,9-16H2,1H3.
What are the key properties of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate?
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate is sourced from PubChem (CID 42885164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).