[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate

C18H27NO4 — CID 59757620

IUPAC[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate
SMILESCC(=O)O[C@H](CCOCc1ccccc1)C(C)(C)C(=O)N(C)C
InChIInChI=1S/C18H27NO4/c1-14(20)23-16(18(2,3)17(21)19(4)5)11-12-22-13-15-9-7-6-8-10-15/h6-10,16H,11-13H2,1-5H3/t16-/m1/s1
InChIKeyPNIRCYINUCOUEA-MRXNPFEDSA-N
MW321.42 g/mol
LogP2.64
Rot. Bonds8

About [(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate

[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate (PubChem CID 59757620) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate
PubChem CID59757620
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate
SMILESCC(=O)O[C@H](CCOCc1ccccc1)C(C)(C)C(=O)N(C)C
InChIInChI=1S/C18H27NO4/c1-14(20)23-16(18(2,3)17(21)19(4)5)11-12-22-13-15-9-7-6-8-10-15/h6-10,16H,11-13H2,1-5H3/t16-/m1/s1
InChIKeyPNIRCYINUCOUEA-MRXNPFEDSA-N
XLogP2.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide
CID 161298114
3-hydroxy-2,2-dimethyl-5-phenylmethoxypentanamide
CID 142666314
[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
N,N-dimethyl-4-phenylmethoxybutan-2-amine
CID 142063705
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
acetic acid;phenylmethoxymethylbenzene
CID 175214238
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933
2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide
CID 102147837
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
[2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate
CID 155001224
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate?
The IUPAC name of [(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate (CID 59757620) is [(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate.
What is the SMILES notation for [(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate?
The canonical SMILES for [(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate is CC(=O)O[C@H](CCOCc1ccccc1)C(C)(C)C(=O)N(C)C.
What is the InChIKey of [(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate?
The InChIKey is PNIRCYINUCOUEA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27NO4/c1-14(20)23-16(18(2,3)17(21)19(4)5)11-12-22-13-15-9-7-6-8-10-15/h6-10,16H,11-13H2,1-5H3/t16-/m1/s1.
What are the key properties of [(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate?
[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate has a molecular weight of 321.42 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate is sourced from PubChem (CID 59757620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).