(1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C10H13NO6 — CID 57280357

IUPAC(1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILES[2H][C@]1(O)C[C@H]2[C@H](C(=O)O)[C@H]2[C@]1(NC(C)=O)C(=O)O
InChIInChI=1S/C10H13NO6/c1-3(12)11-10(9(16)17)5(13)2-4-6(7(4)10)8(14)15/h4-7,13H,2H2,1H3,(H,11,12)(H,14,15)(H,16,17)/t4-,5-,6-,7-,10-/m0/s1/i5D
InChIKeyQAMRXJFPYSJIOA-DCWUZESDSA-N
MW244.22 g/mol
LogP-1.34
Rot. Bonds3

About (1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 57280357) has the molecular formula C10H13NO6 and a molecular weight of 244.22 g/mol. Its IUPAC name is (1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID57280357
Molecular FormulaC10H13NO6
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name(1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILES[2H][C@]1(O)C[C@H]2[C@H](C(=O)O)[C@H]2[C@]1(NC(C)=O)C(=O)O
InChIInChI=1S/C10H13NO6/c1-3(12)11-10(9(16)17)5(13)2-4-6(7(4)10)8(14)15/h4-7,13H,2H2,1H3,(H,11,12)(H,14,15)(H,16,17)/t4-,5-,6-,7-,10-/m0/s1/i5D
InChIKeyQAMRXJFPYSJIOA-DCWUZESDSA-N
XLogP-1.34
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid with MolForge

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Related Compounds

2-acetamidoadamantane-2-carboxylic acid
CID 15322577
4-hydroxybicyclo[1.1.1]pentane-2-carboxylic acid
CID 171036181
(2R,3R,5S,6S)-2-amino-3-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 66784537
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571
(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069
(2S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 134081589
(1R,2S,5S,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 102066259
N-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)acetamide
CID 169432570
N-[(2R)-1-acetyl-2-methylcyclopropyl]acetamide
CID 143744019
(1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid
CID 98533360
2,4-dimethylcyclobutane-1,3-dicarboxylic acid
CID 123455238
cyclobutane;3,4-diacetylcyclobutane-1,2-dicarboxylic acid;methane;bis(N-methylmethanamine);yttrium
CID 162029253

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 57280357) is (1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid is [2H][C@]1(O)C[C@H]2[C@H](C(=O)O)[C@H]2[C@]1(NC(C)=O)C(=O)O.
What is the InChIKey of (1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is QAMRXJFPYSJIOA-DCWUZESDSA-N. The full InChI is InChI=1S/C10H13NO6/c1-3(12)11-10(9(16)17)5(13)2-4-6(7(4)10)8(14)15/h4-7,13H,2H2,1H3,(H,11,12)(H,14,15)(H,16,17)/t4-,5-,6-,7-,10-/m0/s1/i5D.
What are the key properties of (1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 244.22 g/mol, XLogP of -1.34, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R,6S)-2-acetamido-3-deuterio-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 57280357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).