diethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C20H31FN2O7 — CID 66902763

IUPACdiethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(C(=O)OCC)C[C@H]2F
InChIInChI=1S/C20H31FN2O7/c1-7-28-16(25)13-12-11(21)9-20(14(12)13,17(26)29-8-2)23-15(24)10(3)22-18(27)30-19(4,5)6/h10-14H,7-9H2,1-6H3,(H,22,27)(H,23,24)/t10-,11+,12-,13-,14-,20-/m0/s1
InChIKeyBCLXOYANSUJATB-UNJBHTJJSA-N
MW430.47 g/mol
LogP1.48
Rot. Bonds7

About diethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 66902763) has the molecular formula C20H31FN2O7 and a molecular weight of 430.47 g/mol. Its IUPAC name is diethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID66902763
Molecular FormulaC20H31FN2O7
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Namediethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(C(=O)OCC)C[C@H]2F
InChIInChI=1S/C20H31FN2O7/c1-7-28-16(25)13-12-11(21)9-20(14(12)13,17(26)29-8-2)23-15(24)10(3)22-18(27)30-19(4,5)6/h10-14H,7-9H2,1-6H3,(H,22,27)(H,23,24)/t10-,11+,12-,13-,14-,20-/m0/s1
InChIKeyBCLXOYANSUJATB-UNJBHTJJSA-N
XLogP1.48
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of diethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 66902763) is diethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(C(=O)OCC)C[C@H]2F.
What is the InChIKey of diethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is BCLXOYANSUJATB-UNJBHTJJSA-N. The full InChI is InChI=1S/C20H31FN2O7/c1-7-28-16(25)13-12-11(21)9-20(14(12)13,17(26)29-8-2)23-15(24)10(3)22-18(27)30-19(4,5)6/h10-14H,7-9H2,1-6H3,(H,22,27)(H,23,24)/t10-,11+,12-,13-,14-,20-/m0/s1.
What are the key properties of diethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
diethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 430.47 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 66902763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).