cis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H18N2O4 — CID 122066770

IUPACcis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1noc(C2CC2)c1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C14H18N2O4/c1-6-10(11(20-16-6)7-4-5-7)15-12(17)8-9(13(18)19)14(8,2)3/h7-9H,4-5H2,1-3H3,(H,15,17)(H,18,19)/t8-,9+/m0/s1
InChIKeyJZSKJXQGGLFLBK-DTWKUNHWSA-N
MW278.31 g/mol
LogP2.16
Rot. Bonds4

About cis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066770) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066770
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namecis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1noc(C2CC2)c1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C14H18N2O4/c1-6-10(11(20-16-6)7-4-5-7)15-12(17)8-9(13(18)19)14(8,2)3/h7-9H,4-5H2,1-3H3,(H,15,17)(H,18,19)/t8-,9+/m0/s1
InChIKeyJZSKJXQGGLFLBK-DTWKUNHWSA-N
XLogP2.16
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066770) is cis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1noc(C2CC2)c1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JZSKJXQGGLFLBK-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-6-10(11(20-16-6)7-4-5-7)15-12(17)8-9(13(18)19)14(8,2)3/h7-9H,4-5H2,1-3H3,(H,15,17)(H,18,19)/t8-,9+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).