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

C15H20NNaO4 — CID 23681912

IUPACsodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](C(=O)NCc2ccco2)CC[C@@]1(C)C(=O)[O-].[Na+]
InChIInChI=1S/C15H21NO4.Na/c1-14(2)11(6-7-15(14,3)13(18)19)12(17)16-9-10-5-4-8-20-10;/h4-5,8,11H,6-7,9H2,1-3H3,(H,16,17)(H,18,19);/q;+1/p-1/t11-,15+;/m1./s1
InChIKeyQQYFQLYCICKOPA-BTAXJDQBSA-M
MW301.32 g/mol
LogP-1.91
Rot. Bonds4

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

sodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate (PubChem CID 23681912) has the molecular formula C15H20NNaO4 and a molecular weight of 301.32 g/mol. Its IUPAC name is sodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namesodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
PubChem CID23681912
Molecular FormulaC15H20NNaO4
Molecular Weight301.32 g/mol
Exact Mass301.13
IUPAC Namesodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](C(=O)NCc2ccco2)CC[C@@]1(C)C(=O)[O-].[Na+]
InChIInChI=1S/C15H21NO4.Na/c1-14(2)11(6-7-15(14,3)13(18)19)12(17)16-9-10-5-4-8-20-10;/h4-5,8,11H,6-7,9H2,1-3H3,(H,16,17)(H,18,19);/q;+1/p-1/t11-,15+;/m1./s1
InChIKeyQQYFQLYCICKOPA-BTAXJDQBSA-M
XLogP-1.91
TPSA82.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6561280
(2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid
CID 11871437
(1S,2R,4S)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide
CID 177430650
2-amino-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
CID 64816984
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 721280
(4S)-N-(furan-2-ylmethyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 706698
1-N,2-N-bis(furan-2-ylmethyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 5237325
1-(furan-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62097630
4-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789935
trans-(1S,3S)-1-N,3-N-bis(furan-2-ylmethyl)cyclohexane-1,3-dicarboxamide
CID 94798892
trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7315021
4-N-cyclopropyl-1-N-(furan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144668

Frequently Asked Questions

What is the IUPAC name of sodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The IUPAC name of sodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate (CID 23681912) is sodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for sodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for sodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate is CC1(C)[C@@H](C(=O)NCc2ccco2)CC[C@@]1(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
The InChIKey is QQYFQLYCICKOPA-BTAXJDQBSA-M. The full InChI is InChI=1S/C15H21NO4.Na/c1-14(2)11(6-7-15(14,3)13(18)19)12(17)16-9-10-5-4-8-20-10;/h4-5,8,11H,6-7,9H2,1-3H3,(H,16,17)(H,18,19);/q;+1/p-1/t11-,15+;/m1./s1.
What are the key properties of sodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate?
sodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate has a molecular weight of 301.32 g/mol, XLogP of -1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium trans-(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 23681912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).