[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid

C15H21NO4 — CID 89116603

IUPAC[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid
SMILESCCCC(C)COc1ccc([C@H](C=O)NC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-3-4-11(2)10-20-13-7-5-12(6-8-13)14(9-17)16-15(18)19/h5-9,11,14,16H,3-4,10H2,1-2H3,(H,18,19)/t11?,14-/m0/s1
InChIKeyGIQXUPVEFRYGLI-IAXJKZSUSA-N
MW279.34 g/mol
LogP3.01
Rot. Bonds8

About [(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid

[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid (PubChem CID 89116603) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid
PubChem CID89116603
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid
SMILESCCCC(C)COc1ccc([C@H](C=O)NC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-3-4-11(2)10-20-13-7-5-12(6-8-13)14(9-17)16-15(18)19/h5-9,11,14,16H,3-4,10H2,1-2H3,(H,18,19)/t11?,14-/m0/s1
InChIKeyGIQXUPVEFRYGLI-IAXJKZSUSA-N
XLogP3.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[4-(2-methylpentoxy)phenyl]propan-1-ol
CID 55189541
N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate
CID 169109476
N-[(1R)-2-hydroxy-2-methyl-1-[4-(2-methylpentoxy)phenyl]propyl]-2-phenylpropanamide
CID 140569565
N-[2-(2-aminopropylamino)-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
CID 75631226
2-[4-(2-methylundecoxy)phenyl]propanoic acid
CID 58795117
(2R)-2-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl]-2-phenylpropanamide
CID 170640585
[carboxy-[1-[4-(2-methylpentoxy)phenyl]ethyl]hydrazinylidene]-iminoazanium
CID 70937004
N-[[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 129058692
(2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 162664171
methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate
CID 134130445
[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
CID 67086154
[2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
CID 67086159

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid?
The IUPAC name of [(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid (CID 89116603) is [(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid is CCCC(C)COc1ccc([C@H](C=O)NC(=O)O)cc1.
What is the InChIKey of [(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid?
The InChIKey is GIQXUPVEFRYGLI-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-11(2)10-20-13-7-5-12(6-8-13)14(9-17)16-15(18)19/h5-9,11,14,16H,3-4,10H2,1-2H3,(H,18,19)/t11?,14-/m0/s1.
What are the key properties of [(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid?
[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid has a molecular weight of 279.34 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 89116603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).