diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate

C23H29NO6 — CID 11611380

IUPACdiethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(NC(=O)OC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C23H29NO6/c1-6-28-20(25)18(21(26)29-7-2)19(24-22(27)30-23(3,4)5)17-14-10-12-15-11-8-9-13-16(15)17/h8-14,18-19H,6-7H2,1-5H3,(H,24,27)
InChIKeyKQXNUANBGLPSFF-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.15
Rot. Bonds7

About diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate

diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate (PubChem CID 11611380) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
PubChem CID11611380
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Namediethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(NC(=O)OC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C23H29NO6/c1-6-28-20(25)18(21(26)29-7-2)19(24-22(27)30-23(3,4)5)17-14-10-12-15-11-8-9-13-16(15)17/h8-14,18-19H,6-7H2,1-5H3,(H,24,27)
InChIKeyKQXNUANBGLPSFF-UHFFFAOYSA-N
XLogP4.15
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 134849780
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate
CID 102169461
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate
CID 102173114
(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176246
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176242
tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate
CID 122372767
tert-butyl N-[(3R)-2,2-dimethyl-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-3-yl]carbamate
CID 10739656
dinaphthalen-1-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 102204031
naphthalen-1-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91282149

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate?
The IUPAC name of diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate (CID 11611380) is diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(NC(=O)OC(C)(C)C)c1cccc2ccccc12.
What is the InChIKey of diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate?
The InChIKey is KQXNUANBGLPSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-6-28-20(25)18(21(26)29-7-2)19(24-22(27)30-23(3,4)5)17-14-10-12-15-11-8-9-13-16(15)17/h8-14,18-19H,6-7H2,1-5H3,(H,24,27).
What are the key properties of diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate?
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate has a molecular weight of 415.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate is sourced from PubChem (CID 11611380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).