trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate

C22H37NO7 — CID 158862340

IUPACtrans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C.COC(=O)[C@@H]1CC[C@](C)(C(N)=O)C1(C)C
InChIInChI=1S/C11H19NO3.C11H18O4/c1-10(2)7(8(13)15-4)5-6-11(10,3)9(12)14;1-10(2)7(8(12)15-4)5-6-11(10,3)9(13)14/h7H,5-6H2,1-4H3,(H2,12,14);7H,5-6H2,1-4H3,(H,13,14)/t2*7-,11+/m00/s1
InChIKeyJAUNWCFPDNNFIA-HLOJSANHSA-N
MW427.54 g/mol
LogP2.77
Rot. Bonds4

About trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate

trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate (PubChem CID 158862340) has the molecular formula C22H37NO7 and a molecular weight of 427.54 g/mol. Its IUPAC name is trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate
PubChem CID158862340
Molecular FormulaC22H37NO7
Molecular Weight427.54 g/mol
Exact Mass427.26
IUPAC Nametrans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C.COC(=O)[C@@H]1CC[C@](C)(C(N)=O)C1(C)C
InChIInChI=1S/C11H19NO3.C11H18O4/c1-10(2)7(8(13)15-4)5-6-11(10,3)9(12)14;1-10(2)7(8(12)15-4)5-6-11(10,3)9(13)14/h7H,5-6H2,1-4H3,(H2,12,14);7H,5-6H2,1-4H3,(H,13,14)/t2*7-,11+/m00/s1
InChIKeyJAUNWCFPDNNFIA-HLOJSANHSA-N
XLogP2.77
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate with MolForge

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Related Compounds

N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 173073537
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 (1R,3R)-3-[N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylate
CID 7159280
cis-methyl (1S,3R)-3-amino-2,2,3-trimethylcyclopentane-1-carboxylate
CID 10986985
1,2,2-trimethyl-3-(pyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 5268669
3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 11645188
methyl 3-methoxy-2,2,3-trimethylcyclopentane-1-carboxylate
CID 58476988
1,2,2-trimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 3151272
trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 769339
3-(dimethylaminocarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3114926
cis-(1R,3R)-3-(dimethylaminocarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 794349

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate?
The IUPAC name of 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) is trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate is COC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C.COC(=O)[C@@H]1CC[C@](C)(C(N)=O)C1(C)C.
What is the InChIKey of trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate?
The InChIKey is JAUNWCFPDNNFIA-HLOJSANHSA-N. The full InChI is InChI=1S/C11H19NO3.C11H18O4/c1-10(2)7(8(13)15-4)5-6-11(10,3)9(12)14;1-10(2)7(8(12)15-4)5-6-11(10,3)9(13)14/h7H,5-6H2,1-4H3,(H2,12,14);7H,5-6H2,1-4H3,(H,13,14)/t2*7-,11+/m00/s1.
What are the key properties of trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate?
trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate has a molecular weight of 427.54 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 158862340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).