[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C24H31N3O6 — CID 46794326

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)NCc1ccco1
InChIInChI=1S/C24H31N3O6/c28-20(26-23(31)25-13-18-3-2-6-32-18)14-33-21(29)19-4-1-5-27(19)22(30)24-10-15-7-16(11-24)9-17(8-15)12-24/h2-3,6,15-17,19H,1,4-5,7-14H2,(H2,25,26,28,31)
InChIKeyLCWCGBQAODMUHA-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.36
Rot. Bonds6

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 46794326) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID46794326
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)NCc1ccco1
InChIInChI=1S/C24H31N3O6/c28-20(26-23(31)25-13-18-3-2-6-32-18)14-33-21(29)19-4-1-5-27(19)22(30)24-10-15-7-16(11-24)9-17(8-15)12-24/h2-3,6,15-17,19H,1,4-5,7-14H2,(H2,25,26,28,31)
InChIKeyLCWCGBQAODMUHA-UHFFFAOYSA-N
XLogP2.36
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55401881
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55323353
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717562
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937596
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822773
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190863
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] furan-2-carboxylate
CID 2631632
2-(3-aminopiperidin-1-yl)-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 61295561
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572726
ethyl (3R)-1-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 8531993
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739268

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 46794326) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is O=C(COC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is LCWCGBQAODMUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6/c28-20(26-23(31)25-13-18-3-2-6-32-18)14-33-21(29)19-4-1-5-27(19)22(30)24-10-15-7-16(11-24)9-17(8-15)12-24/h2-3,6,15-17,19H,1,4-5,7-14H2,(H2,25,26,28,31).
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 46794326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).