N-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate

C26H27N2O8- — CID 91057880

IUPACN-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
SMILESCOC(=O)C[C@H](/N=C(\[O-])OCC1c2ccccc2-c2ccccc21)C(=O)N1C(C(=O)O)COC1(C)C
InChIInChI=1S/C26H28N2O8/c1-26(2)28(21(14-36-26)24(31)32)23(30)20(12-22(29)34-3)27-25(33)35-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-21H,12-14H2,1-3H3,(H,27,33)(H,31,32)/p-1/t20-,21?/m0/s1
InChIKeyIEEBKHXNQZRIOP-BGERDNNASA-M
MW495.51 g/mol
LogP1.51
Rot. Bonds7

About N-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate

N-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate (PubChem CID 91057880) has the molecular formula C26H27N2O8- and a molecular weight of 495.51 g/mol. Its IUPAC name is N-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate.

Molecular Properties

Compound NameN-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
PubChem CID91057880
Molecular FormulaC26H27N2O8-
Molecular Weight495.51 g/mol
Exact Mass495.18
IUPAC NameN-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
SMILESCOC(=O)C[C@H](/N=C(\[O-])OCC1c2ccccc2-c2ccccc21)C(=O)N1C(C(=O)O)COC1(C)C
InChIInChI=1S/C26H28N2O8/c1-26(2)28(21(14-36-26)24(31)32)23(30)20(12-22(29)34-3)27-25(33)35-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-21H,12-14H2,1-3H3,(H,27,33)(H,31,32)/p-1/t20-,21?/m0/s1
InChIKeyIEEBKHXNQZRIOP-BGERDNNASA-M
XLogP1.51
TPSA137.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
CID 155885463
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
CID 129011257
1-(9H-fluoren-9-ylmethoxy)-N-(1-methoxy-1-oxopentan-2-yl)methanimidate
CID 58785977
9H-fluoren-9-ylmethyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91666990
3-(9H-fluoren-9-ylmethoxycarbonyl)spiro[1,3-oxazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid
CID 165444512
1-(9H-fluoren-9-ylmethoxy)-N-[5-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-6-oxoheptyl]methanimidate
CID 59467860
methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 11784622
9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate
CID 138965947
(4S)-3-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
CID 163335673
3-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
CID 172640236
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylazetidine-2-carboxylic acid
CID 154704783
(4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 75409988

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
The IUPAC name of N-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate (CID 91057880) is N-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate.
What is the SMILES notation for N-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
The canonical SMILES for N-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate is COC(=O)C[C@H](/N=C(\[O-])OCC1c2ccccc2-c2ccccc21)C(=O)N1C(C(=O)O)COC1(C)C.
What is the InChIKey of N-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
The InChIKey is IEEBKHXNQZRIOP-BGERDNNASA-M. The full InChI is InChI=1S/C26H28N2O8/c1-26(2)28(21(14-36-26)24(31)32)23(30)20(12-22(29)34-3)27-25(33)35-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-21H,12-14H2,1-3H3,(H,27,33)(H,31,32)/p-1/t20-,21?/m0/s1.
What are the key properties of N-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
N-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate has a molecular weight of 495.51 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-carboxy-2,2-dimethyl-1,3-oxazolidin-3-yl)-4-methoxy-1,4-dioxobutan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate is sourced from PubChem (CID 91057880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).