sodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate

C11H17NaO4 — CID 23720118

IUPACsodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@](C)(C(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C11H18O4.Na/c1-10(2)7(8(12)15-4)5-6-11(10,3)9(13)14;/h7H,5-6H2,1-4H3,(H,13,14);/q;+1/p-1/t7-,11+;/m0./s1
InChIKeyDTEVLNTZYVSYOO-VNYQHEISSA-M
MW236.24 g/mol
LogP-2.64
Rot. Bonds2

About sodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate

sodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate (PubChem CID 23720118) has the molecular formula C11H17NaO4 and a molecular weight of 236.24 g/mol. Its IUPAC name is sodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namesodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate
PubChem CID23720118
Molecular FormulaC11H17NaO4
Molecular Weight236.24 g/mol
Exact Mass236.10
IUPAC Namesodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@](C)(C(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C11H18O4.Na/c1-10(2)7(8(12)15-4)5-6-11(10,3)9(13)14;/h7H,5-6H2,1-4H3,(H,13,14);/q;+1/p-1/t7-,11+;/m0./s1
InChIKeyDTEVLNTZYVSYOO-VNYQHEISSA-M
XLogP-2.64
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 5-2.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate?
The IUPAC name of sodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate (CID 23720118) is sodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for sodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for sodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate is COC(=O)[C@@H]1CC[C@](C)(C(=O)[O-])C1(C)C.[Na+].
What is the InChIKey of sodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate?
The InChIKey is DTEVLNTZYVSYOO-VNYQHEISSA-M. The full InChI is InChI=1S/C11H18O4.Na/c1-10(2)7(8(12)15-4)5-6-11(10,3)9(13)14;/h7H,5-6H2,1-4H3,(H,13,14);/q;+1/p-1/t7-,11+;/m0./s1.
What are the key properties of sodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate?
sodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate has a molecular weight of 236.24 g/mol, XLogP of -2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 23720118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).