methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate

C14H18FNO3 — CID 58575050

IUPACmethyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(F)cc1OC[C@@H]1CCCN1C
InChIInChI=1S/C14H18FNO3/c1-16-7-3-4-11(16)9-19-13-8-10(15)5-6-12(13)14(17)18-2/h5-6,8,11H,3-4,7,9H2,1-2H3/t11-/m0/s1
InChIKeyCRXHHWRUQOJTNP-NSHDSACASA-N
MW267.30 g/mol
LogP2.09
Rot. Bonds4

About methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate

methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate (PubChem CID 58575050) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate
PubChem CID58575050
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namemethyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(F)cc1OC[C@@H]1CCCN1C
InChIInChI=1S/C14H18FNO3/c1-16-7-3-4-11(16)9-19-13-8-10(15)5-6-12(13)14(17)18-2/h5-6,8,11H,3-4,7,9H2,1-2H3/t11-/m0/s1
InChIKeyCRXHHWRUQOJTNP-NSHDSACASA-N
XLogP2.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 170367933
2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine;hydrochloride
CID 19002688
(2R)-2-[(3-fluorophenoxy)methyl]-1-methylpyrrolidine
CID 22857692
acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine
CID 91515724
3-fluoro-4-[(1-methylpiperidin-2-yl)methoxy]benzoic acid
CID 65469618
methyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
CID 89283735
tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate
CID 66643189
4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenol
CID 122185342
methyl 4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carboxylate
CID 178104654
N-[(4-fluoro-2-methoxyphenyl)methyl]-2-(1-methylpiperidin-2-yl)acetamide
CID 119060434
2-(carbamoylamino)-5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]thiophene-3-carboxamide
CID 67214997
4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid
CID 107908033

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate (CID 58575050) is methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate is COC(=O)c1ccc(F)cc1OC[C@@H]1CCCN1C.
What is the InChIKey of methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate?
The InChIKey is CRXHHWRUQOJTNP-NSHDSACASA-N. The full InChI is InChI=1S/C14H18FNO3/c1-16-7-3-4-11(16)9-19-13-8-10(15)5-6-12(13)14(17)18-2/h5-6,8,11H,3-4,7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate?
methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate has a molecular weight of 267.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 58575050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).