methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate

C17H17F2N3O3 — CID 96999077

IUPACmethyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CCN(C(=O)Nc2cc(-n3cccc3)ccc2F)C1
InChIInChI=1S/C17H17F2N3O3/c1-25-15(23)17(19)6-9-22(11-17)16(24)20-14-10-12(4-5-13(14)18)21-7-2-3-8-21/h2-5,7-8,10H,6,9,11H2,1H3,(H,20,24)/t17-/m0/s1
InChIKeyRSSWXZYIOUVYFJ-KRWDZBQOSA-N
MW349.34 g/mol
LogP2.74
Rot. Bonds3

About methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate

methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate (PubChem CID 96999077) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate
PubChem CID96999077
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Namemethyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CCN(C(=O)Nc2cc(-n3cccc3)ccc2F)C1
InChIInChI=1S/C17H17F2N3O3/c1-25-15(23)17(19)6-9-22(11-17)16(24)20-14-10-12(4-5-13(14)18)21-7-2-3-8-21/h2-5,7-8,10H,6,9,11H2,1H3,(H,20,24)/t17-/m0/s1
InChIKeyRSSWXZYIOUVYFJ-KRWDZBQOSA-N
XLogP2.74
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea
CID 75420852
methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate
CID 97062471
methyl 1-(1,2-dihydroacenaphthylen-5-ylcarbamoyl)-3-fluoropyrrolidine-3-carboxylate
CID 71865842
N-(2-fluoro-5-pyrrol-1-ylphenyl)-2-(1-hydroxycyclopentyl)acetamide
CID 111537754
3-(2-fluoro-5-pyrrol-1-ylphenyl)-1-(1-hydroxypropan-2-yl)-1-methylurea
CID 110010393
N-(2-fluoro-5-pyrrol-1-ylphenyl)-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 56556711
2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 91659534
N-(2-fluoro-5-methoxyphenyl)azepane-1-carboxamide
CID 115687770
N-(2,5-difluorophenyl)-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3258791
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide
CID 171916601
N-(2-fluoro-5-methylphenyl)pyrrolidine-1-carboxamide
CID 47032428

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate (CID 96999077) is methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate is COC(=O)[C@]1(F)CCN(C(=O)Nc2cc(-n3cccc3)ccc2F)C1.
What is the InChIKey of methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is RSSWXZYIOUVYFJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-25-15(23)17(19)6-9-22(11-17)16(24)20-14-10-12(4-5-13(14)18)21-7-2-3-8-21/h2-5,7-8,10H,6,9,11H2,1H3,(H,20,24)/t17-/m0/s1.
What are the key properties of methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate?
methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 96999077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).