methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate

C16H20FNO3 — CID 115537460

IUPACmethyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(CC2Cc3cc(F)ccc3O2)C1
InChIInChI=1S/C16H20FNO3/c1-20-16(19)11-3-2-6-18(9-11)10-14-8-12-7-13(17)4-5-15(12)21-14/h4-5,7,11,14H,2-3,6,8-10H2,1H3/t11-,14?/m0/s1
InChIKeyDXRCCSPGZAKRNX-ZSOXZCCMSA-N
MW293.34 g/mol
LogP2.01
Rot. Bonds3

About methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate

methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 115537460) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate
PubChem CID115537460
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namemethyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(CC2Cc3cc(F)ccc3O2)C1
InChIInChI=1S/C16H20FNO3/c1-20-16(19)11-3-2-6-18(9-11)10-14-8-12-7-13(17)4-5-15(12)21-14/h4-5,7,11,14H,2-3,6,8-10H2,1H3/t11-,14?/m0/s1
InChIKeyDXRCCSPGZAKRNX-ZSOXZCCMSA-N
XLogP2.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]ethanone
CID 66362331
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid
CID 66365126
3-chloro-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine
CID 66362056
methyl 1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 113345079
3-ethyl-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-amine
CID 81459003
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide
CID 66361752
(NE)-N-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 114501083
methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 102609431
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylazetidin-3-ol
CID 66361467
methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate
CID 115537925
methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate
CID 66363540
2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid
CID 66361017

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate (CID 115537460) is methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(CC2Cc3cc(F)ccc3O2)C1.
What is the InChIKey of methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate?
The InChIKey is DXRCCSPGZAKRNX-ZSOXZCCMSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-20-16(19)11-3-2-6-18(9-11)10-14-8-12-7-13(17)4-5-15(12)21-14/h4-5,7,11,14H,2-3,6,8-10H2,1H3/t11-,14?/m0/s1.
What are the key properties of methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate?
methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 115537460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).