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

C18H26FN3O4 — CID 122066850

IUPACcis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)on1
InChIInChI=1S/C18H26FN3O4/c1-10-5-13(26-20-10)9-22-7-11(19)6-12(22)8-21(4)16(23)14-15(17(24)25)18(14,2)3/h5,11-12,14-15H,6-9H2,1-4H3,(H,24,25)/t11-,12-,14-,15+/m0/s1
InChIKeyRQVPKDSKPDDUED-NZBPQXDJSA-N
MW367.42 g/mol
LogP1.71
Rot. Bonds6

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

cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066850) has the molecular formula C18H26FN3O4 and a molecular weight of 367.42 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-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-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066850
Molecular FormulaC18H26FN3O4
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Namecis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)on1
InChIInChI=1S/C18H26FN3O4/c1-10-5-13(26-20-10)9-22-7-11(19)6-12(22)8-21(4)16(23)14-15(17(24)25)18(14,2)3/h5,11-12,14-15H,6-9H2,1-4H3,(H,24,25)/t11-,12-,14-,15+/m0/s1
InChIKeyRQVPKDSKPDDUED-NZBPQXDJSA-N
XLogP1.71
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-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-[(3-methyl-1,2-oxazol-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-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066850) is cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-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-[(3-methyl-1,2-oxazol-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-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1cc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)on1.
What is the InChIKey of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is RQVPKDSKPDDUED-NZBPQXDJSA-N. The full InChI is InChI=1S/C18H26FN3O4/c1-10-5-13(26-20-10)9-22-7-11(19)6-12(22)8-21(4)16(23)14-15(17(24)25)18(14,2)3/h5,11-12,14-15H,6-9H2,1-4H3,(H,24,25)/t11-,12-,14-,15+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 367.42 g/mol, XLogP of 1.71, 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-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).