sodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate

C15H19N2NaO3 — CID 23681916

IUPACsodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](C(=O)Nc2cccnc2)CC[C@@]1(C)C(=O)[O-].[Na+]
InChIInChI=1S/C15H20N2O3.Na/c1-14(2)11(6-7-15(14,3)13(19)20)12(18)17-10-5-4-8-16-9-10;/h4-5,8-9,11H,6-7H2,1-3H3,(H,17,18)(H,19,20);/q;+1/p-1/t11-,15+;/m1./s1
InChIKeyPMICTTOFCWCYPR-BTAXJDQBSA-M
MW298.32 g/mol
LogP-1.78
Rot. Bonds3

About sodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate

sodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate (PubChem CID 23681916) has the molecular formula C15H19N2NaO3 and a molecular weight of 298.32 g/mol. Its IUPAC name is sodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namesodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate
PubChem CID23681916
Molecular FormulaC15H19N2NaO3
Molecular Weight298.32 g/mol
Exact Mass298.13
IUPAC Namesodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](C(=O)Nc2cccnc2)CC[C@@]1(C)C(=O)[O-].[Na+]
InChIInChI=1S/C15H20N2O3.Na/c1-14(2)11(6-7-15(14,3)13(19)20)12(18)17-10-5-4-8-16-9-10;/h4-5,8-9,11H,6-7H2,1-3H3,(H,17,18)(H,19,20);/q;+1/p-1/t11-,15+;/m1./s1
InChIKeyPMICTTOFCWCYPR-BTAXJDQBSA-M
XLogP-1.78
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate?
The IUPAC name of sodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate (CID 23681916) is sodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate.
What is the SMILES notation for sodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate?
The canonical SMILES for sodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate is CC1(C)[C@@H](C(=O)Nc2cccnc2)CC[C@@]1(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate?
The InChIKey is PMICTTOFCWCYPR-BTAXJDQBSA-M. The full InChI is InChI=1S/C15H20N2O3.Na/c1-14(2)11(6-7-15(14,3)13(19)20)12(18)17-10-5-4-8-16-9-10;/h4-5,8-9,11H,6-7H2,1-3H3,(H,17,18)(H,19,20);/q;+1/p-1/t11-,15+;/m1./s1.
What are the key properties of sodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate?
sodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate has a molecular weight of 298.32 g/mol, XLogP of -1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium trans-(1R,3S)-1,2,2-trimethyl-3-(pyridin-3-ylcarbamoyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 23681916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).