trans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H15FN2O3 — CID 95859057

IUPACtrans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccnc2c(F)cccc12
InChIInChI=1S/C16H15FN2O3/c1-16(2)11(12(16)15(21)22)14(20)19-10-6-7-18-13-8(10)4-3-5-9(13)17/h3-7,11-12H,1-2H3,(H,21,22)(H,18,19,20)/t11-,12-/m1/s1
InChIKeyXWFZSSPCHCQDSF-VXGBXAGGSA-N
MW302.31 g/mol
LogP2.67
Rot. Bonds3

About trans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95859057) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95859057
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Nametrans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccnc2c(F)cccc12
InChIInChI=1S/C16H15FN2O3/c1-16(2)11(12(16)15(21)22)14(20)19-10-6-7-18-13-8(10)4-3-5-9(13)17/h3-7,11-12H,1-2H3,(H,21,22)(H,18,19,20)/t11-,12-/m1/s1
InChIKeyXWFZSSPCHCQDSF-VXGBXAGGSA-N
XLogP2.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95859057) is trans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccnc2c(F)cccc12.
What is the InChIKey of trans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is XWFZSSPCHCQDSF-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H15FN2O3/c1-16(2)11(12(16)15(21)22)14(20)19-10-6-7-18-13-8(10)4-3-5-9(13)17/h3-7,11-12H,1-2H3,(H,21,22)(H,18,19,20)/t11-,12-/m1/s1.
What are the key properties of trans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95859057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).