(1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

C15H17N2O5S- — CID 6593173

IUPAC(1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)Cc1cnc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])s1
InChIInChI=1S/C15H18N2O5S/c1-22-10(18)5-9-6-16-15(23-9)17-13(19)11-7-2-3-8(4-7)12(11)14(20)21/h6-8,11-12H,2-5H2,1H3,(H,20,21)(H,16,17,19)/p-1/t7-,8-,11-,12-/m0/s1
InChIKeyNJTABUOLHYYUDX-OSTYVCCYSA-M
MW337.38 g/mol
LogP0.21
Rot. Bonds5

About (1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

(1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 6593173) has the molecular formula C15H17N2O5S- and a molecular weight of 337.38 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID6593173
Molecular FormulaC15H17N2O5S-
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Name(1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)Cc1cnc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])s1
InChIInChI=1S/C15H18N2O5S/c1-22-10(18)5-9-6-16-15(23-9)17-13(19)11-7-2-3-8(4-7)12(11)14(20)21/h6-8,11-12H,2-5H2,1H3,(H,20,21)(H,16,17,19)/p-1/t7-,8-,11-,12-/m0/s1
InChIKeyNJTABUOLHYYUDX-OSTYVCCYSA-M
XLogP0.21
TPSA108.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 6593173) is (1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)Cc1cnc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])s1.
What is the InChIKey of (1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NJTABUOLHYYUDX-OSTYVCCYSA-M. The full InChI is InChI=1S/C15H18N2O5S/c1-22-10(18)5-9-6-16-15(23-9)17-13(19)11-7-2-3-8(4-7)12(11)14(20)21/h6-8,11-12H,2-5H2,1H3,(H,20,21)(H,16,17,19)/p-1/t7-,8-,11-,12-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-[[5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 6593173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).