diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate

C28H29NO6 — CID 86691262

IUPACdiethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESC=C1C[C@@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)OCC)[C@H]2[C@@H]1[C@@H]2C(=O)OCC
InChIInChI=1S/C28H29NO6/c1-4-33-25(30)23-22-16(3)14-28(24(22)23,26(31)34-5-2)29-27(32)35-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-24H,3-5,14-15H2,1-2H3,(H,29,32)/t22-,23-,24-,28-/m0/s1
InChIKeyORTQTQDFAXDNEU-TVQWTUMOSA-N
MW475.54 g/mol
LogP4.21
Rot. Bonds7

About diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 86691262) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID86691262
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Namediethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESC=C1C[C@@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)OCC)[C@H]2[C@@H]1[C@@H]2C(=O)OCC
InChIInChI=1S/C28H29NO6/c1-4-33-25(30)23-22-16(3)14-28(24(22)23,26(31)34-5-2)29-27(32)35-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-24H,3-5,14-15H2,1-2H3,(H,29,32)/t22-,23-,24-,28-/m0/s1
InChIKeyORTQTQDFAXDNEU-TVQWTUMOSA-N
XLogP4.21
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 86691272
ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 171951016
cis-prop-2-enyl (1R,2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxycyclopentane-1-carboxylate;methane
CID 159560192
ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate
CID 171951024
trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid
CID 162342071
diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 142165132
trans-(1R,2S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 23397419
ethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 171951021
methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 21303770
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)spiro[2.4]heptane-2-carboxylate
CID 129451733
9H-fluoren-9-ylmethyl N-iodocarbamate
CID 118176347

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 86691262) is diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate is C=C1C[C@@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)OCC)[C@H]2[C@@H]1[C@@H]2C(=O)OCC.
What is the InChIKey of diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is ORTQTQDFAXDNEU-TVQWTUMOSA-N. The full InChI is InChI=1S/C28H29NO6/c1-4-33-25(30)23-22-16(3)14-28(24(22)23,26(31)34-5-2)29-27(32)35-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-24H,3-5,14-15H2,1-2H3,(H,29,32)/t22-,23-,24-,28-/m0/s1.
What are the key properties of diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate?
diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 475.54 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S,5R,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylidenebicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 86691262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).