(1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C17H23FN2O2 — CID 86293315

IUPAC(1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1cc(F)ccc1OCC(C)(C)NC(=O)C1[C@H]2CNC[C@@H]12
InChIInChI=1S/C17H23FN2O2/c1-10-6-11(18)4-5-14(10)22-9-17(2,3)20-16(21)15-12-7-19-8-13(12)15/h4-6,12-13,15,19H,7-9H2,1-3H3,(H,20,21)/t12-,13+,15?
InChIKeyCOTVGNABRGMPJT-NNQSOWQGSA-N
MW306.38 g/mol
LogP1.87
Rot. Bonds5

About (1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 86293315) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is (1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID86293315
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name(1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1cc(F)ccc1OCC(C)(C)NC(=O)C1[C@H]2CNC[C@@H]12
InChIInChI=1S/C17H23FN2O2/c1-10-6-11(18)4-5-14(10)22-9-17(2,3)20-16(21)15-12-7-19-8-13(12)15/h4-6,12-13,15,19H,7-9H2,1-3H3,(H,20,21)/t12-,13+,15?
InChIKeyCOTVGNABRGMPJT-NNQSOWQGSA-N
XLogP1.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-acetyl-N-[2-(4-methylphenoxy)ethyl]piperidine-4-carboxamide
CID 9439687
US10166214, Example 12
CID 86293129
N-(2-methoxyethyl)-3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}propanamide
CID 23723876
1-acetyl-N-[2-(3-methylphenoxy)ethyl]piperidine-4-carboxamide
CID 9267234
US10166214, Example 19
CID 86293693
US10166214, Example 41
CID 86294066
US10166214, Example 17
CID 86293507
N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide
CID 24790501
6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-(2-phenoxyethyl)-3-piperidinecarboxamide
CID 24793100
1-(cyclohexylmethyl)-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3-piperidinecarboxamide
CID 24817415
1-[2-(2-Methoxyphenyl)ethyl]-5-[2-(2-phenoxyethylamino)ethyl]pyrrolidin-2-one
CID 45229970
2-(2-cyclopropylphenoxy)-N-[(3S,4S)-3-fluoropiperidin-4-yl]propanamide
CID 169209387

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 86293315) is (1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is Cc1cc(F)ccc1OCC(C)(C)NC(=O)C1[C@H]2CNC[C@@H]12.
What is the InChIKey of (1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is COTVGNABRGMPJT-NNQSOWQGSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-10-6-11(18)4-5-14(10)22-9-17(2,3)20-16(21)15-12-7-19-8-13(12)15/h4-6,12-13,15,19H,7-9H2,1-3H3,(H,20,21)/t12-,13+,15?.
What are the key properties of (1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 306.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[1-(4-fluoro-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 86293315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).