diethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate

C17H26N2O7 — CID 66902735

IUPACdiethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H]2[C@@H]1[C@@](C(=O)OCC)(N(NC(C)=O)C(=O)CC)C[C@@H]2O
InChIInChI=1S/C17H26N2O7/c1-5-11(22)19(18-9(4)20)17(16(24)26-7-3)8-10(21)12-13(14(12)17)15(23)25-6-2/h10,12-14,21H,5-8H2,1-4H3,(H,18,20)/t10-,12-,13-,14-,17-/m0/s1
InChIKeyJCSCJFWLVOTUFF-OTUNNCPPSA-N
MW370.40 g/mol
LogP-0.23
Rot. Bonds6

About diethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 66902735) has the molecular formula C17H26N2O7 and a molecular weight of 370.40 g/mol. Its IUPAC name is diethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID66902735
Molecular FormulaC17H26N2O7
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Namediethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H]2[C@@H]1[C@@](C(=O)OCC)(N(NC(C)=O)C(=O)CC)C[C@@H]2O
InChIInChI=1S/C17H26N2O7/c1-5-11(22)19(18-9(4)20)17(16(24)26-7-3)8-10(21)12-13(14(12)17)15(23)25-6-2/h10,12-14,21H,5-8H2,1-4H3,(H,18,20)/t10-,12-,13-,14-,17-/m0/s1
InChIKeyJCSCJFWLVOTUFF-OTUNNCPPSA-N
XLogP-0.23
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of diethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 66902735) is diethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for diethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)[C@H]1[C@H]2[C@@H]1[C@@](C(=O)OCC)(N(NC(C)=O)C(=O)CC)C[C@@H]2O.
What is the InChIKey of diethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is JCSCJFWLVOTUFF-OTUNNCPPSA-N. The full InChI is InChI=1S/C17H26N2O7/c1-5-11(22)19(18-9(4)20)17(16(24)26-7-3)8-10(21)12-13(14(12)17)15(23)25-6-2/h10,12-14,21H,5-8H2,1-4H3,(H,18,20)/t10-,12-,13-,14-,17-/m0/s1.
What are the key properties of diethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate?
diethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 370.40 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 66902735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).