methyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate

C14H15F3N2O3 — CID 74235650

IUPACmethyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)Nc2cc(F)cc(F)c2F)C1
InChIInChI=1S/C14H15F3N2O3/c1-22-12(20)4-8-2-3-19(7-8)14(21)18-11-6-9(15)5-10(16)13(11)17/h5-6,8H,2-4,7H2,1H3,(H,18,21)
InChIKeyOXFPPIDPUNMRCD-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.52
Rot. Bonds3

About methyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate

methyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate (PubChem CID 74235650) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is methyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate
PubChem CID74235650
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Namemethyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)Nc2cc(F)cc(F)c2F)C1
InChIInChI=1S/C14H15F3N2O3/c1-22-12(20)4-8-2-3-19(7-8)14(21)18-11-6-9(15)5-10(16)13(11)17/h5-6,8H,2-4,7H2,1H3,(H,18,21)
InChIKeyOXFPPIDPUNMRCD-UHFFFAOYSA-N
XLogP2.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3R)-1-(naphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]acetate
CID 97284758
(1S,5R)-8-hydroxy-N-(2,3,5-trifluorophenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 74250515
5-fluoro-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64599438
3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide
CID 111442897
3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64597823
methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate
CID 97276550
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 114799068
2-fluoro-6-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64597623
N-(2,5-difluorophenyl)-4-methylpiperidine-1-carboxamide
CID 113223019
1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62812905
4-(2-aminoethyl)-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 56773384
(3S)-N-(2,4-difluorophenyl)-3-[(dimethylamino)methyl]piperidine-1-carboxamide
CID 94797423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate (CID 74235650) is methyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate is COC(=O)CC1CCN(C(=O)Nc2cc(F)cc(F)c2F)C1.
What is the InChIKey of methyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate?
The InChIKey is OXFPPIDPUNMRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-22-12(20)4-8-2-3-19(7-8)14(21)18-11-6-9(15)5-10(16)13(11)17/h5-6,8H,2-4,7H2,1H3,(H,18,21).
What are the key properties of methyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate?
methyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate has a molecular weight of 316.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 74235650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).