methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate

C16H21N3O3 — CID 167521642

IUPACmethyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate
SMILESCOC(=O)C(NC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C)c1cccnc1
InChIInChI=1S/C16H21N3O3/c1-16(2)10-8-18-13(11(10)16)14(20)19-12(15(21)22-3)9-5-4-6-17-7-9/h4-7,10-13,18H,8H2,1-3H3,(H,19,20)/t10-,11-,12?,13-/m0/s1
InChIKeyMIYKTRJYWZAEOT-XYIZDEMUSA-N
MW303.36 g/mol
LogP0.66
Rot. Bonds4

About methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate

methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate (PubChem CID 167521642) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate.

Molecular Properties

Compound Namemethyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate
PubChem CID167521642
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namemethyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate
SMILESCOC(=O)C(NC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C)c1cccnc1
InChIInChI=1S/C16H21N3O3/c1-16(2)10-8-18-13(11(10)16)14(20)19-12(15(21)22-3)9-5-4-6-17-7-9/h4-7,10-13,18H,8H2,1-3H3,(H,19,20)/t10-,11-,12?,13-/m0/s1
InChIKeyMIYKTRJYWZAEOT-XYIZDEMUSA-N
XLogP0.66
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate with MolForge

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Related Compounds

tert-butyl (1R,2S,5S)-2-[(2-methoxy-2-oxo-1-pyridin-3-ylethyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175899147
methyl (2R)-2-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]-2-pyridin-3-ylacetate
CID 97260167
methyl 2-(cyclopropylamino)-2-pyridin-3-ylacetate
CID 60795276
tert-butyl (2R)-2-[(2-methoxy-2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate
CID 126811309
methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161
methyl (2S)-2-cyclopentyl-2-pyridin-3-ylacetate
CID 129395618
methyl 2-(oxolan-2-ylmethylamino)-2-pyridin-3-ylacetate
CID 54890054
methyl 2-[(3-methylpiperidine-2-carbonyl)amino]-2-phenylacetate
CID 107068110
methyl 3-oxo-2-pyridin-3-ylbutanoate
CID 54382614
methyl (2S)-2-[[(3S)-2-oxo-1-pyridin-3-ylpiperidin-3-yl]amino]-2-pyridin-3-ylacetate
CID 124616584
methyl (2S)-3-amino-2-pyridin-3-ylpropanoate
CID 57242808
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate?
The IUPAC name of methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate (CID 167521642) is methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate.
What is the SMILES notation for methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate?
The canonical SMILES for methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate is COC(=O)C(NC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C)c1cccnc1.
What is the InChIKey of methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate?
The InChIKey is MIYKTRJYWZAEOT-XYIZDEMUSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2)10-8-18-13(11(10)16)14(20)19-12(15(21)22-3)9-5-4-6-17-7-9/h4-7,10-13,18H,8H2,1-3H3,(H,19,20)/t10-,11-,12?,13-/m0/s1.
What are the key properties of methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate?
methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate has a molecular weight of 303.36 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate is sourced from PubChem (CID 167521642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).