methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate

C14H18FNO3 — CID 97160611

IUPACmethyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CCN(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C14H18FNO3/c1-18-12-5-3-11(4-6-12)9-16-8-7-14(15,10-16)13(17)19-2/h3-6H,7-10H2,1-2H3/t14-/m0/s1
InChIKeyKEWAYQGAAQXGHA-AWEZNQCLSA-N
MW267.30 g/mol
LogP1.78
Rot. Bonds4

About methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate

methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate (PubChem CID 97160611) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
PubChem CID97160611
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namemethyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CCN(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C14H18FNO3/c1-18-12-5-3-11(4-6-12)9-16-8-7-14(15,10-16)13(17)19-2/h3-6H,7-10H2,1-2H3/t14-/m0/s1
InChIKeyKEWAYQGAAQXGHA-AWEZNQCLSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate
CID 97160592
methyl 3-fluoro-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylate
CID 84594370
methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate
CID 97160325
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
1-[(4-methoxyphenyl)methyl]-N-methyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231391
8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530
2-[2-[(4-methoxyphenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide
CID 131646910
8-[(4-methoxyphenyl)methyl]-N,N-dimethyl-1,8-diazaspiro[4.5]decane-1-carboxamide
CID 97451347
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894
methyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate
CID 97160607
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate (CID 97160611) is methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate is COC(=O)[C@]1(F)CCN(Cc2ccc(OC)cc2)C1.
What is the InChIKey of methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is KEWAYQGAAQXGHA-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-18-12-5-3-11(4-6-12)9-16-8-7-14(15,10-16)13(17)19-2/h3-6H,7-10H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate?
methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 97160611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).