sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate

C14H16NNaO3S — CID 166286319

IUPACsodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(NCc1ccsc1)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H17NO3S.Na/c16-13(15-6-8-3-4-19-7-8)11-9-1-2-10(5-9)12(11)14(17)18;/h3-4,7,9-12H,1-2,5-6H2,(H,15,16)(H,17,18);/q;+1/p-1/t9-,10+,11-,12+;/m1./s1
InChIKeyVJBWULIFAQKDDC-WJYRSAPSSA-M
MW301.34 g/mol
LogP-2.22
Rot. Bonds4

About sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate

sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 166286319) has the molecular formula C14H16NNaO3S and a molecular weight of 301.34 g/mol. Its IUPAC name is sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID166286319
Molecular FormulaC14H16NNaO3S
Molecular Weight301.34 g/mol
Exact Mass301.07
IUPAC Namesodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(NCc1ccsc1)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H17NO3S.Na/c16-13(15-6-8-3-4-19-7-8)11-9-1-2-10(5-9)12(11)14(17)18;/h3-4,7,9-12H,1-2,5-6H2,(H,15,16)(H,17,18);/q;+1/p-1/t9-,10+,11-,12+;/m1./s1
InChIKeyVJBWULIFAQKDDC-WJYRSAPSSA-M
XLogP-2.22
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-2.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 11859332
(1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922455
2-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
CID 79383907
3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid
CID 129435040
N-[(4-hydroxyphenyl)methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103801537
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6470275
N-(thiophen-3-ylmethyl)piperidine-2-carboxamide chloride
CID 45108547
N-(thiophen-3-ylmethyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 76988868
(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate
CID 11922542
3-amino-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119699212
cis-(1R,3S)-3-[(3-thiophen-3-ylphenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 167759494
methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate
CID 112617233

Frequently Asked Questions

What is the IUPAC name of sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 166286319) is sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate is O=C(NCc1ccsc1)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VJBWULIFAQKDDC-WJYRSAPSSA-M. The full InChI is InChI=1S/C14H17NO3S.Na/c16-13(15-6-8-3-4-19-7-8)11-9-1-2-10(5-9)12(11)14(17)18;/h3-4,7,9-12H,1-2,5-6H2,(H,15,16)(H,17,18);/q;+1/p-1/t9-,10+,11-,12+;/m1./s1.
What are the key properties of sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of -2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 166286319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).