cis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid

C14H14FN3O3 — CID 6926869

IUPACcis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCn1nc(NC(=O)[C@H]2CC[C@H]2C(=O)O)c2c(F)cccc21
InChIInChI=1S/C14H14FN3O3/c1-18-10-4-2-3-9(15)11(10)12(17-18)16-13(19)7-5-6-8(7)14(20)21/h2-4,7-8H,5-6H2,1H3,(H,20,21)(H,16,17,19)/t7-,8+/m0/s1
InChIKeyDLVPXUXEQMYGMP-JGVFFNPUSA-N
MW291.28 g/mol
LogP1.76
Rot. Bonds3

About cis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid

cis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 6926869) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID6926869
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Namecis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCn1nc(NC(=O)[C@H]2CC[C@H]2C(=O)O)c2c(F)cccc21
InChIInChI=1S/C14H14FN3O3/c1-18-10-4-2-3-9(15)11(10)12(17-18)16-13(19)7-5-6-8(7)14(20)21/h2-4,7-8H,5-6H2,1H3,(H,20,21)(H,16,17,19)/t7-,8+/m0/s1
InChIKeyDLVPXUXEQMYGMP-JGVFFNPUSA-N
XLogP1.76
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid (CID 6926869) is cis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid is Cn1nc(NC(=O)[C@H]2CC[C@H]2C(=O)O)c2c(F)cccc21.
What is the InChIKey of cis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is DLVPXUXEQMYGMP-JGVFFNPUSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-18-10-4-2-3-9(15)11(10)12(17-18)16-13(19)7-5-6-8(7)14(20)21/h2-4,7-8H,5-6H2,1H3,(H,20,21)(H,16,17,19)/t7-,8+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid?
cis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(4-fluoro-1-methylindazol-3-yl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 6926869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).