methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate

C19H28FN3O3 — CID 166612769

IUPACmethyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CNC(=O)c2cc(CCCN)ccc2F)N1C
InChIInChI=1S/C19H28FN3O3/c1-23-14(11-18(24)26-2)6-7-15(23)12-22-19(25)16-10-13(4-3-9-21)5-8-17(16)20/h5,8,10,14-15H,3-4,6-7,9,11-12,21H2,1-2H3,(H,22,25)/t14-,15+/m1/s1
InChIKeyRONZPMXVQGMEJM-CABCVRRESA-N
MW365.45 g/mol
LogP1.47
Rot. Bonds8

About methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate

methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate (PubChem CID 166612769) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate
PubChem CID166612769
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Namemethyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CNC(=O)c2cc(CCCN)ccc2F)N1C
InChIInChI=1S/C19H28FN3O3/c1-23-14(11-18(24)26-2)6-7-15(23)12-22-19(25)16-10-13(4-3-9-21)5-8-17(16)20/h5,8,10,14-15H,3-4,6-7,9,11-12,21H2,1-2H3,(H,22,25)/t14-,15+/m1/s1
InChIKeyRONZPMXVQGMEJM-CABCVRRESA-N
XLogP1.47
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate (CID 166612769) is methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate is COC(=O)C[C@H]1CC[C@@H](CNC(=O)c2cc(CCCN)ccc2F)N1C.
What is the InChIKey of methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate?
The InChIKey is RONZPMXVQGMEJM-CABCVRRESA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-23-14(11-18(24)26-2)6-7-15(23)12-22-19(25)16-10-13(4-3-9-21)5-8-17(16)20/h5,8,10,14-15H,3-4,6-7,9,11-12,21H2,1-2H3,(H,22,25)/t14-,15+/m1/s1.
What are the key properties of methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate?
methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate has a molecular weight of 365.45 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate is sourced from PubChem (CID 166612769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).