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

C16H23FN2O7 — CID 69258597

IUPAC(1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@]1(C(=O)O)CC(F)C2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C16H23FN2O7/c1-6(18-14(25)26-15(2,3)4)11(20)19-16(13(23)24)5-7(17)8-9(10(8)16)12(21)22/h6-10H,5H2,1-4H3,(H,18,25)(H,19,20)(H,21,22)(H,23,24)/t6-,7?,8?,9-,10-,16-/m0/s1
InChIKeyHTEKZDDZPJUUDX-FCZZVMPVSA-N
MW374.37 g/mol
LogP0.53
Rot. Bonds5

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

(1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 69258597) has the molecular formula C16H23FN2O7 and a molecular weight of 374.37 g/mol. Its IUPAC name is (1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID69258597
Molecular FormulaC16H23FN2O7
Molecular Weight374.37 g/mol
Exact Mass374.15
IUPAC Name(1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@]1(C(=O)O)CC(F)C2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C16H23FN2O7/c1-6(18-14(25)26-15(2,3)4)11(20)19-16(13(23)24)5-7(17)8-9(10(8)16)12(21)22/h6-10H,5H2,1-4H3,(H,18,25)(H,19,20)(H,21,22)(H,23,24)/t6-,7?,8?,9-,10-,16-/m0/s1
InChIKeyHTEKZDDZPJUUDX-FCZZVMPVSA-N
XLogP0.53
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 69258597) is (1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@]1(C(=O)O)CC(F)C2[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is HTEKZDDZPJUUDX-FCZZVMPVSA-N. The full InChI is InChI=1S/C16H23FN2O7/c1-6(18-14(25)26-15(2,3)4)11(20)19-16(13(23)24)5-7(17)8-9(10(8)16)12(21)22/h6-10H,5H2,1-4H3,(H,18,25)(H,19,20)(H,21,22)(H,23,24)/t6-,7?,8?,9-,10-,16-/m0/s1.
What are the key properties of (1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 374.37 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 69258597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).