dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate

C19H27NO6 — CID 8886137

IUPACdimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate
SMILESCCCCC[C@@H](C)NC(=O)COc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C19H27NO6/c1-5-6-7-8-13(2)20-17(21)12-26-16-10-14(18(22)24-3)9-15(11-16)19(23)25-4/h9-11,13H,5-8,12H2,1-4H3,(H,20,21)/t13-/m1/s1
InChIKeyQINAEAMEUWUFKF-CYBMUJFWSA-N
MW365.43 g/mol
LogP2.72
Rot. Bonds10

About dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate

dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate (PubChem CID 8886137) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate
PubChem CID8886137
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Namedimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate
SMILESCCCCC[C@@H](C)NC(=O)COc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C19H27NO6/c1-5-6-7-8-13(2)20-17(21)12-26-16-10-14(18(22)24-3)9-15(11-16)19(23)25-4/h9-11,13H,5-8,12H2,1-4H3,(H,20,21)/t13-/m1/s1
InChIKeyQINAEAMEUWUFKF-CYBMUJFWSA-N
XLogP2.72
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate
CID 9019633
diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 7917436
N-butan-2-yl-2-(3,5-dimethoxyphenoxy)acetamide
CID 78530824
dimethyl 5-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzene-1,3-dicarboxylate
CID 8886147
methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
CID 140623567
methyl 4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]benzoate
CID 51139849
N-[(2R)-heptan-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9338696
3-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoic acid
CID 43214241
[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201983
N-hexan-2-yl-2-methoxyacetamide
CID 64592486

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate (CID 8886137) is dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate is CCCCC[C@@H](C)NC(=O)COc1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate?
The InChIKey is QINAEAMEUWUFKF-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27NO6/c1-5-6-7-8-13(2)20-17(21)12-26-16-10-14(18(22)24-3)9-15(11-16)19(23)25-4/h9-11,13H,5-8,12H2,1-4H3,(H,20,21)/t13-/m1/s1.
What are the key properties of dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate?
dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate has a molecular weight of 365.43 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 8886137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).