tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate

C17H23FN2O3 — CID 123815493

IUPACtert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNC(=O)c1cccc(F)c1
InChIInChI=1S/C17H23FN2O3/c1-17(2,3)23-16(22)20-9-5-8-14(20)11-19-15(21)12-6-4-7-13(18)10-12/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H,19,21)
InChIKeyMVRXSYXXXCWAEA-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 123815493) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID123815493
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Nametert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNC(=O)c1cccc(F)c1
InChIInChI=1S/C17H23FN2O3/c1-17(2,3)23-16(22)20-9-5-8-14(20)11-19-15(21)12-6-4-7-13(18)10-12/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H,19,21)
InChIKeyMVRXSYXXXCWAEA-UHFFFAOYSA-N
XLogP2.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123621538
tert-butyl 2-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 86848385
tert-butyl 2-[[(3-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 71631388
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172674
tert-butyl (2R)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172673
tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684
tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 124889172
tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate
CID 106636223
tert-butyl 2-[[(4-fluorophenyl)carbamoylamino]methyl]piperidine-1-carboxylate
CID 23450132
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate
CID 86897558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate (CID 123815493) is tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNC(=O)c1cccc(F)c1.
What is the InChIKey of tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MVRXSYXXXCWAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-17(2,3)23-16(22)20-9-5-8-14(20)11-19-15(21)12-6-4-7-13(18)10-12/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 322.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123815493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).