cis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H23N3O4 — CID 122066894

IUPACcis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCn1cc([C@H]2OCC[C@@H]2NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cn1
InChIInChI=1S/C16H23N3O4/c1-4-19-8-9(7-17-19)13-10(5-6-23-13)18-14(20)11-12(15(21)22)16(11,2)3/h7-8,10-13H,4-6H2,1-3H3,(H,18,20)(H,21,22)/t10-,11-,12+,13+/m0/s1
InChIKeyNJYWMZXSNTWOBS-WUHRBBMRSA-N
MW321.38 g/mol
LogP1.21
Rot. Bonds5

About cis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066894) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066894
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Namecis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCn1cc([C@H]2OCC[C@@H]2NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cn1
InChIInChI=1S/C16H23N3O4/c1-4-19-8-9(7-17-19)13-10(5-6-23-13)18-14(20)11-12(15(21)22)16(11,2)3/h7-8,10-13H,4-6H2,1-3H3,(H,18,20)(H,21,22)/t10-,11-,12+,13+/m0/s1
InChIKeyNJYWMZXSNTWOBS-WUHRBBMRSA-N
XLogP1.21
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066894) is cis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCn1cc([C@H]2OCC[C@@H]2NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cn1.
What is the InChIKey of cis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is NJYWMZXSNTWOBS-WUHRBBMRSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-4-19-8-9(7-17-19)13-10(5-6-23-13)18-14(20)11-12(15(21)22)16(11,2)3/h7-8,10-13H,4-6H2,1-3H3,(H,18,20)(H,21,22)/t10-,11-,12+,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).