[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate

C19H25NO4 — CID 17477026

IUPAC[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OC(C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25NO4/c1-11-16(3-4-23-11)18(22)24-12(2)17(21)20-19-8-13-5-14(9-19)7-15(6-13)10-19/h3-4,12-15H,5-10H2,1-2H3,(H,20,21)
InChIKeyRITBWIPQNOWELI-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.22
Rot. Bonds4

About [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate

[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate (PubChem CID 17477026) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
PubChem CID17477026
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OC(C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25NO4/c1-11-16(3-4-23-11)18(22)24-12(2)17(21)20-19-8-13-5-14(9-19)7-15(6-13)10-19/h3-4,12-15H,5-10H2,1-2H3,(H,20,21)
InChIKeyRITBWIPQNOWELI-UHFFFAOYSA-N
XLogP3.22
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968404
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 17443893
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 7149969
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 46822727
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789451
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852289
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507732
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813523
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 9384726
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 18197418

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The IUPAC name of [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate (CID 17477026) is [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The canonical SMILES for [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate is Cc1occc1C(=O)OC(C)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The InChIKey is RITBWIPQNOWELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-11-16(3-4-23-11)18(22)24-12(2)17(21)20-19-8-13-5-14(9-19)7-15(6-13)10-19/h3-4,12-15H,5-10H2,1-2H3,(H,20,21).
What are the key properties of [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 17477026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).