trans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H18N2O5S — CID 95389404

IUPACtrans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)c1nc(NC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)sc1C
InChIInChI=1S/C14H18N2O5S/c1-5-21-12(20)9-6(2)22-13(15-9)16-10(17)7-8(11(18)19)14(7,3)4/h7-8H,5H2,1-4H3,(H,18,19)(H,15,16,17)/t7-,8-/m0/s1
InChIKeyHHQYCDDZOQZUKE-YUMQZZPRSA-N
MW326.37 g/mol
LogP1.92
Rot. Bonds5

About trans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95389404) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95389404
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Nametrans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)c1nc(NC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)sc1C
InChIInChI=1S/C14H18N2O5S/c1-5-21-12(20)9-6(2)22-13(15-9)16-10(17)7-8(11(18)19)14(7,3)4/h7-8H,5H2,1-4H3,(H,18,19)(H,15,16,17)/t7-,8-/m0/s1
InChIKeyHHQYCDDZOQZUKE-YUMQZZPRSA-N
XLogP1.92
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95389404) is trans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCOC(=O)c1nc(NC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)sc1C.
What is the InChIKey of trans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is HHQYCDDZOQZUKE-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-5-21-12(20)9-6(2)22-13(15-9)16-10(17)7-8(11(18)19)14(7,3)4/h7-8H,5H2,1-4H3,(H,18,19)(H,15,16,17)/t7-,8-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(4-ethoxycarbonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95389404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).