methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate

C18H19NO5 — CID 23872060

IUPACmethyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
SMILESCOC(=O)N[C@@H](c1ccc2ccccc2c1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C18H19NO5/c1-11(20)15(17(21)23-2)16(19-18(22)24-3)14-9-8-12-6-4-5-7-13(12)10-14/h4-10,15-16H,1-3H3,(H,19,22)/t15?,16-/m0/s1
InChIKeyWTCSJLYUYMVSNY-LYKKTTPLSA-N
MW329.35 g/mol
LogP2.62
Rot. Bonds5

About methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate

methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate (PubChem CID 23872060) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
PubChem CID23872060
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namemethyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
SMILESCOC(=O)N[C@@H](c1ccc2ccccc2c1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C18H19NO5/c1-11(20)15(17(21)23-2)16(19-18(22)24-3)14-9-8-12-6-4-5-7-13(12)10-14/h4-10,15-16H,1-3H3,(H,19,22)/t15?,16-/m0/s1
InChIKeyWTCSJLYUYMVSNY-LYKKTTPLSA-N
XLogP2.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate
CID 101238561
methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate
CID 102207453
methyl 2-acetamido-2-naphthalen-2-ylacetate
CID 45100878
dimethyl 2-[(R)-(4-methoxyphenyl)-naphthalen-2-ylmethyl]propanedioate
CID 134846640
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
CID 89384806
3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate
CID 102026590
methyl 2-naphthalen-2-yl-3-oxopropanoate
CID 175120157
methyl 2-(dimethylamino)-2-naphthalen-2-ylacetate
CID 116857164
methyl 3,3,3-trifluoro-2-naphthalen-2-ylpropanoate
CID 162623015
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-ylacetate
CID 42628234
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-naphthalen-2-ylethyl]carbamate
CID 23420188

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate (CID 23872060) is methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate is COC(=O)N[C@@H](c1ccc2ccccc2c1)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate?
The InChIKey is WTCSJLYUYMVSNY-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H19NO5/c1-11(20)15(17(21)23-2)16(19-18(22)24-3)14-9-8-12-6-4-5-7-13(12)10-14/h4-10,15-16H,1-3H3,(H,19,22)/t15?,16-/m0/s1.
What are the key properties of methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate?
methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate has a molecular weight of 329.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate is sourced from PubChem (CID 23872060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).