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

C21H29N3O5 — CID 175899147

IUPACtert-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
SMILESCOC(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(C)C)c1cccnc1
InChIInChI=1S/C21H29N3O5/c1-20(2,3)29-19(27)24-11-13-14(21(13,4)5)16(24)17(25)23-15(18(26)28-6)12-8-7-9-22-10-12/h7-10,13-16H,11H2,1-6H3,(H,23,25)/t13-,14-,15?,16-/m0/s1
InChIKeyOPBYQZVVDZBCNX-OJTCVJSUSA-N
MW403.48 g/mol
LogP2.30
Rot. Bonds4

About 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

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 (PubChem CID 175899147) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175899147
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nametert-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
SMILESCOC(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(C)C)c1cccnc1
InChIInChI=1S/C21H29N3O5/c1-20(2,3)29-19(27)24-11-13-14(21(13,4)5)16(24)17(25)23-15(18(26)28-6)12-8-7-9-22-10-12/h7-10,13-16H,11H2,1-6H3,(H,23,25)/t13-,14-,15?,16-/m0/s1
InChIKeyOPBYQZVVDZBCNX-OJTCVJSUSA-N
XLogP2.30
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[(2-methoxy-2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate
CID 126811309
methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate
CID 167521642
tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 158352188
methyl 2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-pyridin-2-ylbutanoate
CID 170164889
tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171088155
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate
CID 26601141
methyl (2R)-2-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]-2-pyridin-3-ylacetate
CID 97260167
methyl 2-(cyclopropylamino)-2-pyridin-3-ylacetate
CID 60795276
methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178167259
tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 177280011
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetic acid
CID 26601142
tert-butyl 3-[amino(pyridin-3-yl)methyl]morpholine-4-carboxylate
CID 103554531

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(C)C)c1cccnc1.
What is the InChIKey of 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?
The InChIKey is OPBYQZVVDZBCNX-OJTCVJSUSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-20(2,3)29-19(27)24-11-13-14(21(13,4)5)16(24)17(25)23-15(18(26)28-6)12-8-7-9-22-10-12/h7-10,13-16H,11H2,1-6H3,(H,23,25)/t13-,14-,15?,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 403.48 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175899147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).