cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C15H16N4O4 — CID 95859031

IUPACcis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)NCc2nc(-c3ccncc3)no2)[C@@H]1C(=O)O
InChIInChI=1S/C15H16N4O4/c1-15(2)10(11(15)14(21)22)13(20)17-7-9-18-12(19-23-9)8-3-5-16-6-4-8/h3-6,10-11H,7H2,1-2H3,(H,17,20)(H,21,22)/t10-,11+/m0/s1
InChIKeyKCTMLHKLEZHQRA-WDEREUQCSA-N
MW316.32 g/mol
LogP1.10
Rot. Bonds5

About cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 95859031) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID95859031
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)NCc2nc(-c3ccncc3)no2)[C@@H]1C(=O)O
InChIInChI=1S/C15H16N4O4/c1-15(2)10(11(15)14(21)22)13(20)17-7-9-18-12(19-23-9)8-3-5-16-6-4-8/h3-6,10-11H,7H2,1-2H3,(H,17,20)(H,21,22)/t10-,11+/m0/s1
InChIKeyKCTMLHKLEZHQRA-WDEREUQCSA-N
XLogP1.10
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389193
(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamic acid
CID 69190964
trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 52902154
tert-butyl N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]carbamate
CID 56770463
(2R)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxamide;dihydrochloride
CID 119840711
cis-(1R,3S)-2,2-dimethyl-3-(1,2-oxazol-5-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106414836
N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 119840708
N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 75530724
4-methylsulfanyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 78839044
N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 134046040
1-benzyl-5-oxo-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxamide
CID 78839031
6-(dimethylamino)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxamide
CID 78861696

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 95859031) is cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)NCc2nc(-c3ccncc3)no2)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is KCTMLHKLEZHQRA-WDEREUQCSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-15(2)10(11(15)14(21)22)13(20)17-7-9-18-12(19-23-9)8-3-5-16-6-4-8/h3-6,10-11H,7H2,1-2H3,(H,17,20)(H,21,22)/t10-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 316.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95859031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).