(1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C21H32F2N2O5 — CID 58263259

IUPAC(1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)O)C2(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C21H32F2N2O5/c1-19(2,3)30-18(29)24-14(11-6-8-21(22,23)9-7-11)16(26)25-10-12-13(20(12,4)5)15(25)17(27)28/h11-15H,6-10H2,1-5H3,(H,24,29)(H,27,28)/t12-,13-,14?,15?/m0/s1
InChIKeyMGSJNSPAMCOCOY-HESLUPGFSA-N
MW430.49 g/mol
LogP3.27
Rot. Bonds4

About (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 58263259) has the molecular formula C21H32F2N2O5 and a molecular weight of 430.49 g/mol. Its IUPAC name is (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID58263259
Molecular FormulaC21H32F2N2O5
Molecular Weight430.49 g/mol
Exact Mass430.23
IUPAC Name(1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)O)C2(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C21H32F2N2O5/c1-19(2,3)30-18(29)24-14(11-6-8-21(22,23)9-7-11)16(26)25-10-12-13(20(12,4)5)15(25)17(27)28/h11-15H,6-10H2,1-5H3,(H,24,29)(H,27,28)/t12-,13-,14?,15?/m0/s1
InChIKeyMGSJNSPAMCOCOY-HESLUPGFSA-N
XLogP3.27
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 58263259) is (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)OC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)O)C2(C)C)C1CCC(F)(F)CC1.
What is the InChIKey of (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is MGSJNSPAMCOCOY-HESLUPGFSA-N. The full InChI is InChI=1S/C21H32F2N2O5/c1-19(2,3)30-18(29)24-14(11-6-8-21(22,23)9-7-11)16(26)25-10-12-13(20(12,4)5)15(25)17(27)28/h11-15H,6-10H2,1-5H3,(H,24,29)(H,27,28)/t12-,13-,14?,15?/m0/s1.
What are the key properties of (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 430.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 58263259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).