ethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C17H25N5O3 — CID 98276944

IUPACethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2CN(C(=O)c3cn(C[C@H]4CCCNC4)nn3)C[C@@H]12
InChIInChI=1S/C17H25N5O3/c1-2-25-17(24)15-12-8-21(9-13(12)15)16(23)14-10-22(20-19-14)7-11-4-3-5-18-6-11/h10-13,15,18H,2-9H2,1H3/t11-,12-,13+,15?/m0/s1
InChIKeySRGKEURWRZPOFL-KIFYNCCSSA-N
MW347.42 g/mol
LogP0.16
Rot. Bonds5

About ethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 98276944) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID98276944
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Nameethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2CN(C(=O)c3cn(C[C@H]4CCCNC4)nn3)C[C@@H]12
InChIInChI=1S/C17H25N5O3/c1-2-25-17(24)15-12-8-21(9-13(12)15)16(23)14-10-22(20-19-14)7-11-4-3-5-18-6-11/h10-13,15,18H,2-9H2,1H3/t11-,12-,13+,15?/m0/s1
InChIKeySRGKEURWRZPOFL-KIFYNCCSSA-N
XLogP0.16
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 98276944) is ethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1[C@H]2CN(C(=O)c3cn(C[C@H]4CCCNC4)nn3)C[C@@H]12.
What is the InChIKey of ethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is SRGKEURWRZPOFL-KIFYNCCSSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-2-25-17(24)15-12-8-21(9-13(12)15)16(23)14-10-22(20-19-14)7-11-4-3-5-18-6-11/h10-13,15,18H,2-9H2,1H3/t11-,12-,13+,15?/m0/s1.
What are the key properties of ethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R)-3-[1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 98276944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).