cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

C13H19N3O4 — CID 125119043

IUPACcis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H]1C(=O)O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C13H19N3O4/c1-6(10-15-12(16-20-10)13(2,3)4)14-9(17)7-5-8(7)11(18)19/h6-8H,5H2,1-4H3,(H,14,17)(H,18,19)/t6-,7+,8-/m0/s1
InChIKeyLZAMILOXWHTJDN-RNJXMRFFSA-N
MW281.31 g/mol
LogP1.26
Rot. Bonds4

About cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125119043) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125119043
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namecis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H]1C(=O)O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C13H19N3O4/c1-6(10-15-12(16-20-10)13(2,3)4)14-9(17)7-5-8(7)11(18)19/h6-8H,5H2,1-4H3,(H,14,17)(H,18,19)/t6-,7+,8-/m0/s1
InChIKeyLZAMILOXWHTJDN-RNJXMRFFSA-N
XLogP1.26
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2S)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119041
3-amino-N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopentane-1-carboxamide
CID 119817308
3-amino-N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119817309
2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975706
(3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004427
(2R)-2-amino-N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide;hydrochloride
CID 119342865
cis-(1S,2R)-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106387762
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide;hydrochloride
CID 119817323
1-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea
CID 124849754
trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125132128
N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(cyclobutanecarbonylamino)azetidine-1-carboxamide
CID 124620918
1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 111509151

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 125119043) is cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is C[C@H](NC(=O)[C@@H]1C[C@@H]1C(=O)O)c1nc(C(C)(C)C)no1.
What is the InChIKey of cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is LZAMILOXWHTJDN-RNJXMRFFSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-6(10-15-12(16-20-10)13(2,3)4)14-9(17)7-5-8(7)11(18)19/h6-8H,5H2,1-4H3,(H,14,17)(H,18,19)/t6-,7+,8-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125119043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).