N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid

C13H24N2O5 — CID 173073537

IUPACN'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC(N)=NO.COC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C11H18O4.C2H6N2O/c1-10(2)7(8(12)15-4)5-6-11(10,3)9(13)14;1-2(3)4-5/h7H,5-6H2,1-4H3,(H,13,14);5H,1H3,(H2,3,4)/t7-,11+;/m0./s1
InChIKeyFRXRDNNXCCJDNC-VNYQHEISSA-N
MW288.34 g/mol
LogP1.44
Rot. Bonds2

About N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid

N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 173073537) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound NameN'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID173073537
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC NameN'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC(N)=NO.COC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C11H18O4.C2H6N2O/c1-10(2)7(8(12)15-4)5-6-11(10,3)9(13)14;1-2(3)4-5/h7H,5-6H2,1-4H3,(H,13,14);5H,1H3,(H2,3,4)/t7-,11+;/m0./s1
InChIKeyFRXRDNNXCCJDNC-VNYQHEISSA-N
XLogP1.44
TPSA122.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate
CID 158862340
cis-methyl (1R,3R)-3-[N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylate
CID 7159280
cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 6542164
trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 100933944
cis-methyl (1S,3R)-3-amino-2,2,3-trimethylcyclopentane-1-carboxylate
CID 10986985
3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 11645188
methyl 3-methoxy-2,2,3-trimethylcyclopentane-1-carboxylate
CID 58476988
cis-(1R,3R)-3-(dimethylaminocarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 794349
3-(dimethylaminocarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3114926
1,2,2-trimethyl-3-(pyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 5268669
3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid
CID 67442387
trans-(1R,3S)-1,2,2-trimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 681918

Frequently Asked Questions

What is the IUPAC name of N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 173073537) is N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC(N)=NO.COC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C.
What is the InChIKey of N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is FRXRDNNXCCJDNC-VNYQHEISSA-N. The full InChI is InChI=1S/C11H18O4.C2H6N2O/c1-10(2)7(8(12)15-4)5-6-11(10,3)9(13)14;1-2(3)4-5/h7H,5-6H2,1-4H3,(H,13,14);5H,1H3,(H2,3,4)/t7-,11+;/m0./s1.
What are the key properties of N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid?
N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 288.34 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 173073537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).