methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate

C17H22FNO3 — CID 96999438

IUPACmethyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1CN(C[C@H]1CCOC1)C1CC1
InChIInChI=1S/C17H22FNO3/c1-21-17(20)16-8-14(18)3-2-13(16)10-19(15-4-5-15)9-12-6-7-22-11-12/h2-3,8,12,15H,4-7,9-11H2,1H3/t12-/m1/s1
InChIKeyKTQILCGVDYORNB-GFCCVEGCSA-N
MW307.37 g/mol
LogP2.61
Rot. Bonds6

About methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate

methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate (PubChem CID 96999438) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate
PubChem CID96999438
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Namemethyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1CN(C[C@H]1CCOC1)C1CC1
InChIInChI=1S/C17H22FNO3/c1-21-17(20)16-8-14(18)3-2-13(16)10-19(15-4-5-15)9-12-6-7-22-11-12/h2-3,8,12,15H,4-7,9-11H2,1H3/t12-/m1/s1
InChIKeyKTQILCGVDYORNB-GFCCVEGCSA-N
XLogP2.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate with MolForge

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Related Compounds

methyl 5-fluoro-2-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]benzoate
CID 95333409
3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 125422329
methyl 2-[(5-fluoro-2-methylphenyl)methyl-(oxan-4-yl)amino]acetate
CID 91660048
5-fluoro-2-(oxolan-3-ylmethoxymethyl)benzoic acid
CID 63292791
2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289445
methyl 2-[cyclopentyl(oxolan-3-ylmethyl)amino]acetate
CID 80708077
N-cyclopropyl-4-fluoro-N-[[(3S)-oxolan-3-yl]methyl]benzamide
CID 129365728
methyl 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443
N-[(4-fluoro-2-methylphenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 62134262
1-[2-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]ethoxy]phenyl]ethanone
CID 94177929
2-(4-fluorophenyl)-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]acetamide
CID 95973496
2-(4-fluorophenyl)-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]acetamide
CID 95973495

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate?
The IUPAC name of methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate (CID 96999438) is methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1CN(C[C@H]1CCOC1)C1CC1.
What is the InChIKey of methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate?
The InChIKey is KTQILCGVDYORNB-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-21-17(20)16-8-14(18)3-2-13(16)10-19(15-4-5-15)9-12-6-7-22-11-12/h2-3,8,12,15H,4-7,9-11H2,1H3/t12-/m1/s1.
What are the key properties of methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate?
methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate has a molecular weight of 307.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-5-fluorobenzoate is sourced from PubChem (CID 96999438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).