methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate

C15H17F3N2O3 — CID 97062471

IUPACmethyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CCN(C(=O)NCCc2cc(F)ccc2F)C1
InChIInChI=1S/C15H17F3N2O3/c1-23-13(21)15(18)5-7-20(9-15)14(22)19-6-4-10-8-11(16)2-3-12(10)17/h2-3,8H,4-7,9H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeySRYJNQBYQVWCOF-HNNXBMFYSA-N
MW330.31 g/mol
LogP1.80
Rot. Bonds4

About methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate

methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate (PubChem CID 97062471) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate
PubChem CID97062471
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Namemethyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CCN(C(=O)NCCc2cc(F)ccc2F)C1
InChIInChI=1S/C15H17F3N2O3/c1-23-13(21)15(18)5-7-20(9-15)14(22)19-6-4-10-8-11(16)2-3-12(10)17/h2-3,8H,4-7,9H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeySRYJNQBYQVWCOF-HNNXBMFYSA-N
XLogP1.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate
CID 96999077
1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 139524373
N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 71113752
1-amino-N-[2-(2,5-difluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 115189941
2-amino-N-[2-(2,5-difluorophenyl)ethyl]acetamide
CID 82492756
2-(2,5-difluorophenyl)ethylurea
CID 115168493
methyl 1-(cyclohex-3-en-1-ylmethylcarbamoyl)-3-fluoropyrrolidine-3-carboxylate
CID 71866434
N-[2-(2,5-difluorophenyl)ethyl]-4-methoxybenzamide
CID 110788169
2-amino-N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 115152492
methyl (3S)-3-fluoro-1-[[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate
CID 96566582
N-[2-(2,5-difluorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 110788175
1-[2-(2,5-difluorophenyl)ethyl]-3-(2-hydroxyethyl)urea
CID 111573173

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate (CID 97062471) is methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate is COC(=O)[C@]1(F)CCN(C(=O)NCCc2cc(F)ccc2F)C1.
What is the InChIKey of methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate?
The InChIKey is SRYJNQBYQVWCOF-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-23-13(21)15(18)5-7-20(9-15)14(22)19-6-4-10-8-11(16)2-3-12(10)17/h2-3,8H,4-7,9H2,1H3,(H,19,22)/t15-/m0/s1.
What are the key properties of methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate?
methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate has a molecular weight of 330.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate is sourced from PubChem (CID 97062471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).