dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate

C21H24FNO6 — CID 154713411

IUPACdimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C21H24FNO6/c1-20(2,3)29-19(26)23-16(21(22,17(24)27-4)18(25)28-5)15-12-8-10-13-9-6-7-11-14(13)15/h6-12,16H,1-5H3,(H,23,26)/t16-/m0/s1
InChIKeyZKKDXUGQYKQGBF-INIZCTEOSA-N
MW405.42 g/mol
LogP3.46
Rot. Bonds5

About dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate

dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate (PubChem CID 154713411) has the molecular formula C21H24FNO6 and a molecular weight of 405.42 g/mol. Its IUPAC name is dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
PubChem CID154713411
Molecular FormulaC21H24FNO6
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Namedimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C21H24FNO6/c1-20(2,3)29-19(26)23-16(21(22,17(24)27-4)18(25)28-5)15-12-8-10-13-9-6-7-11-14(13)15/h6-12,16H,1-5H3,(H,23,26)/t16-/m0/s1
InChIKeyZKKDXUGQYKQGBF-INIZCTEOSA-N
XLogP3.46
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.46
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

Prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
CID 16759011
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-ylacetate
CID 42628234
prop-2-enyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
CID 24039303
Methyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
CID 16759031
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-ylacetate
CID 42628233
(betaS)-beta-(((1,1-Dimethylethoxy)carbonyl)amino)-2-naphthalenebutanoic acid
CID 2761623
tert-Butoxycarbonylamino-naphthalen-1-yl-acetic acid
CID 4122650
Boc-(R)-3-Amino-3-(1-naphthyl)-propionic acid
CID 7023315
Dimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate
CID 16758982
(R,S)-Boc-3-amino-3-(1-naphthyl)-propionic acid
CID 2755988
(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(naphthalen-1-yl)propanoic acid
CID 7010238
methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11174387

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate?
The IUPAC name of dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate (CID 154713411) is dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate.
What is the SMILES notation for dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate?
The canonical SMILES for dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate is COC(=O)C(F)(C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)c1cccc2ccccc12.
What is the InChIKey of dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate?
The InChIKey is ZKKDXUGQYKQGBF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24FNO6/c1-20(2,3)29-19(26)23-16(21(22,17(24)27-4)18(25)28-5)15-12-8-10-13-9-6-7-11-14(13)15/h6-12,16H,1-5H3,(H,23,26)/t16-/m0/s1.
What are the key properties of dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate?
dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate has a molecular weight of 405.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate is sourced from PubChem (CID 154713411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).