methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate

C21H27FN2O3 — CID 166062751

IUPACmethyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(F)c1
InChIInChI=1S/C21H27FN2O3/c1-19-7-13-8-20(2,10-19)12-21(9-13,11-19)24-18(26)23-16-5-4-14(6-15(16)22)17(25)27-3/h4-6,13H,7-12H2,1-3H3,(H2,23,24,26)
InChIKeyAFTYJYFYZLYPJY-UHFFFAOYSA-N
MW374.46 g/mol
LogP4.48
Rot. Bonds3

About methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate

methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate (PubChem CID 166062751) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate
PubChem CID166062751
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Namemethyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(F)c1
InChIInChI=1S/C21H27FN2O3/c1-19-7-13-8-20(2,10-19)12-21(9-13,11-19)24-18(26)23-16-5-4-14(6-15(16)22)17(25)27-3/h4-6,13H,7-12H2,1-3H3,(H2,23,24,26)
InChIKeyAFTYJYFYZLYPJY-UHFFFAOYSA-N
XLogP4.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide
CID 175800933
N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide
CID 175172225
1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea
CID 3352396
6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide
CID 177382210
methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate
CID 2886759
methyl 4-(carbamoylamino)-3-fluorobenzoate
CID 142338466
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide
CID 175857831
1-(3-chlorophenyl)-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea
CID 98157418
methyl 4-(cyclopropylamino)-3-fluorobenzoate
CID 139271670
1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea
CID 175461156
1-(2,4-difluorophenyl)-3-(4-methylpiperidin-4-yl)urea
CID 114696666
methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate
CID 134584699

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate (CID 166062751) is methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate is COC(=O)c1ccc(NC(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(F)c1.
What is the InChIKey of methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate?
The InChIKey is AFTYJYFYZLYPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-19-7-13-8-20(2,10-19)12-21(9-13,11-19)24-18(26)23-16-5-4-14(6-15(16)22)17(25)27-3/h4-6,13H,7-12H2,1-3H3,(H2,23,24,26).
What are the key properties of methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate?
methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate has a molecular weight of 374.46 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate is sourced from PubChem (CID 166062751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).