dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate

C17H22FNO6 — CID 102503067

IUPACdimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H22FNO6/c1-16(2,3)25-15(22)19-12(11-9-7-6-8-10-11)17(18,13(20)23-4)14(21)24-5/h6-10,12H,1-5H3,(H,19,22)/t12-/m0/s1
InChIKeyGKAMROFPCYGKKK-LBPRGKRZSA-N
MW355.36 g/mol
LogP2.31
Rot. Bonds5

About dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate

dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate (PubChem CID 102503067) has the molecular formula C17H22FNO6 and a molecular weight of 355.36 g/mol. Its IUPAC name is dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
PubChem CID102503067
Molecular FormulaC17H22FNO6
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Namedimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H22FNO6/c1-16(2,3)25-15(22)19-12(11-9-7-6-8-10-11)17(18,13(20)23-4)14(21)24-5/h6-10,12H,1-5H3,(H,19,22)/t12-/m0/s1
InChIKeyGKAMROFPCYGKKK-LBPRGKRZSA-N
XLogP2.31
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.31
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

Methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-isopropylphenyl)propanoate
CID 2768159
Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6636318
Prop-2-enyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate
CID 16758998
Prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate
CID 16759051
methyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate
CID 9549881
Dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate
CID 10541888
Prop-2-enyl 2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759048
Prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759080
methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate
CID 16759084
Methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate
CID 16759094
(betaR)-beta-(((1,1-Dimethylethoxy)carbonyl)amino)benzenepentanoic acid
CID 7021558
3-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 2756815

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The IUPAC name of dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate (CID 102503067) is dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate.
What is the SMILES notation for dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The canonical SMILES for dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate is COC(=O)C(F)(C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The InChIKey is GKAMROFPCYGKKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22FNO6/c1-16(2,3)25-15(22)19-12(11-9-7-6-8-10-11)17(18,13(20)23-4)14(21)24-5/h6-10,12H,1-5H3,(H,19,22)/t12-/m0/s1.
What are the key properties of dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate has a molecular weight of 355.36 g/mol, XLogP of 2.31, 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]-phenylmethyl]propanedioate is sourced from PubChem (CID 102503067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).