cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H26FN3O3S — CID 122066856

IUPACcis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C18H26FN3O3S/c1-10-13(26-9-20-10)8-22-6-11(19)5-12(22)7-21(4)16(23)14-15(17(24)25)18(14,2)3/h9,11-12,14-15H,5-8H2,1-4H3,(H,24,25)/t11-,12-,14-,15+/m0/s1
InChIKeyLSTNAKYCGRAWCY-NZBPQXDJSA-N
MW383.49 g/mol
LogP2.18
Rot. Bonds6

About cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066856) has the molecular formula C18H26FN3O3S and a molecular weight of 383.49 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066856
Molecular FormulaC18H26FN3O3S
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC Namecis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C18H26FN3O3S/c1-10-13(26-9-20-10)8-22-6-11(19)5-12(22)7-21(4)16(23)14-15(17(24)25)18(14,2)3/h9,11-12,14-15H,5-8H2,1-4H3,(H,24,25)/t11-,12-,14-,15+/m0/s1
InChIKeyLSTNAKYCGRAWCY-NZBPQXDJSA-N
XLogP2.18
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066856) is cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is LSTNAKYCGRAWCY-NZBPQXDJSA-N. The full InChI is InChI=1S/C18H26FN3O3S/c1-10-13(26-9-20-10)8-22-6-11(19)5-12(22)7-21(4)16(23)14-15(17(24)25)18(14,2)3/h9,11-12,14-15H,5-8H2,1-4H3,(H,24,25)/t11-,12-,14-,15+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).