methyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate

C25H38N2O4 — CID 67687759

IUPACmethyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C1C2CCC(CC2)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H38N2O4/c1-14(24(30)31-2)27-23(29)21-19-5-3-18(4-6-19)20(21)22(28)26-13-25-10-15-7-16(11-25)9-17(8-15)12-25/h14-21H,3-13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyDUVIVORPGYNGBX-UHFFFAOYSA-N
MW430.59 g/mol
LogP3.05
Rot. Bonds6

About methyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate

methyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate (PubChem CID 67687759) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is methyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate
PubChem CID67687759
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Namemethyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C1C2CCC(CC2)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H38N2O4/c1-14(24(30)31-2)27-23(29)21-19-5-3-18(4-6-19)20(21)22(28)26-13-25-10-15-7-16(11-25)9-17(8-15)12-25/h14-21H,3-13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyDUVIVORPGYNGBX-UHFFFAOYSA-N
XLogP3.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]propanoate
CID 119781274
methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate
CID 4303271
N-(1-adamantylmethyl)-2-(carbamoylamino)-3-methylpentanamide
CID 84873517
(2R)-N-(1-adamantylmethyl)-2-amino-3,3-dimethylbutanamide
CID 103929652
N-[(2R)-1-(1-adamantyl)propan-2-yl]-2-(carbamoylamino)acetamide
CID 95214689
N-[1-(1-adamantylmethylamino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110013927
N-[[(3S,6S)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]acetamide
CID 23308521
[2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
CID 8746899
1-(1-adamantylmethyl)-3-(2,2-dimethoxyethyl)urea
CID 108870433
(1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51706353
N-(1-adamantylmethyl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78780282
(2R)-N-(1-adamantylmethyl)-5-oxopyrrolidine-2-carboxamide
CID 42554316

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate (CID 67687759) is methyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate is COC(=O)C(C)NC(=O)C1C2CCC(CC2)C1C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate?
The InChIKey is DUVIVORPGYNGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O4/c1-14(24(30)31-2)27-23(29)21-19-5-3-18(4-6-19)20(21)22(28)26-13-25-10-15-7-16(11-25)9-17(8-15)12-25/h14-21H,3-13H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of methyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate?
methyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate has a molecular weight of 430.59 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(1-adamantylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]amino]propanoate is sourced from PubChem (CID 67687759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).