trans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid

C15H14ClN3O4 — CID 129401778

IUPACtrans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1nc([C@H](NC(=O)[C@H]2C[C@@H]2C(=O)O)c2ccc(Cl)cc2)no1
InChIInChI=1S/C15H14ClN3O4/c1-7-17-13(19-23-7)12(8-2-4-9(16)5-3-8)18-14(20)10-6-11(10)15(21)22/h2-5,10-12H,6H2,1H3,(H,18,20)(H,21,22)/t10-,11-,12+/m0/s1
InChIKeyYRHINFIZRKBWQJ-SDDRHHMPSA-N
MW335.75 g/mol
LogP1.96
Rot. Bonds5

About trans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 129401778) has the molecular formula C15H14ClN3O4 and a molecular weight of 335.75 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID129401778
Molecular FormulaC15H14ClN3O4
Molecular Weight335.75 g/mol
Exact Mass335.07
IUPAC Nametrans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1nc([C@H](NC(=O)[C@H]2C[C@@H]2C(=O)O)c2ccc(Cl)cc2)no1
InChIInChI=1S/C15H14ClN3O4/c1-7-17-13(19-23-7)12(8-2-4-9(16)5-3-8)18-14(20)10-6-11(10)15(21)22/h2-5,10-12H,6H2,1H3,(H,18,20)(H,21,22)/t10-,11-,12+/m0/s1
InChIKeyYRHINFIZRKBWQJ-SDDRHHMPSA-N
XLogP1.96
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 129401778) is trans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid is Cc1nc([C@H](NC(=O)[C@H]2C[C@@H]2C(=O)O)c2ccc(Cl)cc2)no1.
What is the InChIKey of trans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YRHINFIZRKBWQJ-SDDRHHMPSA-N. The full InChI is InChI=1S/C15H14ClN3O4/c1-7-17-13(19-23-7)12(8-2-4-9(16)5-3-8)18-14(20)10-6-11(10)15(21)22/h2-5,10-12H,6H2,1H3,(H,18,20)(H,21,22)/t10-,11-,12+/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 335.75 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[(R)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129401778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).