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

C18H27FN2O7 — CID 66902422

IUPAC(1R,2S,4R,5R,6R)-2-ethoxycarbonyl-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCOC(=O)[C@]1(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C[C@@H](F)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C18H27FN2O7/c1-6-27-15(25)18(7-9(19)10-11(12(10)18)14(23)24)21-13(22)8(2)20-16(26)28-17(3,4)5/h8-12H,6-7H2,1-5H3,(H,20,26)(H,21,22)(H,23,24)/t8-,9+,10-,11-,12-,18-/m0/s1
InChIKeyGRHIUXAFLNHEJL-ZQGWDSHHSA-N
MW402.42 g/mol
LogP1.01
Rot. Bonds6

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

(1R,2S,4R,5R,6R)-2-ethoxycarbonyl-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 66902422) has the molecular formula C18H27FN2O7 and a molecular weight of 402.42 g/mol. Its IUPAC name is (1R,2S,4R,5R,6R)-2-ethoxycarbonyl-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,5R,6R)-2-ethoxycarbonyl-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID66902422
Molecular FormulaC18H27FN2O7
Molecular Weight402.42 g/mol
Exact Mass402.18
IUPAC Name(1R,2S,4R,5R,6R)-2-ethoxycarbonyl-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCOC(=O)[C@]1(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C[C@@H](F)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C18H27FN2O7/c1-6-27-15(25)18(7-9(19)10-11(12(10)18)14(23)24)21-13(22)8(2)20-16(26)28-17(3,4)5/h8-12H,6-7H2,1-5H3,(H,20,26)(H,21,22)(H,23,24)/t8-,9+,10-,11-,12-,18-/m0/s1
InChIKeyGRHIUXAFLNHEJL-ZQGWDSHHSA-N
XLogP1.01
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,6R)-2-ethoxycarbonyl-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,2S,4R,5R,6R)-2-ethoxycarbonyl-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-6-carboxylic acid (CID 66902422) is (1R,2S,4R,5R,6R)-2-ethoxycarbonyl-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,2S,4R,5R,6R)-2-ethoxycarbonyl-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,2S,4R,5R,6R)-2-ethoxycarbonyl-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-6-carboxylic acid is CCOC(=O)[C@]1(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C[C@@H](F)[C@H]2[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (1R,2S,4R,5R,6R)-2-ethoxycarbonyl-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is GRHIUXAFLNHEJL-ZQGWDSHHSA-N. The full InChI is InChI=1S/C18H27FN2O7/c1-6-27-15(25)18(7-9(19)10-11(12(10)18)14(23)24)21-13(22)8(2)20-16(26)28-17(3,4)5/h8-12H,6-7H2,1-5H3,(H,20,26)(H,21,22)(H,23,24)/t8-,9+,10-,11-,12-,18-/m0/s1.
What are the key properties of (1R,2S,4R,5R,6R)-2-ethoxycarbonyl-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,2S,4R,5R,6R)-2-ethoxycarbonyl-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 402.42 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,6R)-2-ethoxycarbonyl-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 66902422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).