(2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol

C14H23NO3 — CID 124616125

IUPAC(2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CN1CCCCC[C@H]1c1ccco1
InChIInChI=1S/C14H23NO3/c1-17-11-12(16)10-15-8-4-2-3-6-13(15)14-7-5-9-18-14/h5,7,9,12-13,16H,2-4,6,8,10-11H2,1H3/t12-,13-/m0/s1
InChIKeyVVSQPTKJMHGENI-STQMWFEESA-N
MW253.34 g/mol
LogP2.20
Rot. Bonds5

About (2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol

(2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol (PubChem CID 124616125) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol
PubChem CID124616125
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CN1CCCCC[C@H]1c1ccco1
InChIInChI=1S/C14H23NO3/c1-17-11-12(16)10-15-8-4-2-3-6-13(15)14-7-5-9-18-14/h5,7,9,12-13,16H,2-4,6,8,10-11H2,1H3/t12-,13-/m0/s1
InChIKeyVVSQPTKJMHGENI-STQMWFEESA-N
XLogP2.20
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(furan-2-yl)-1-(2-methylpropyl)piperidine
CID 124500855
methyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate
CID 95632349
(2R)-2-(furan-2-yl)-1-propylpiperidine
CID 124500851
(2S)-1-butyl-2-(furan-2-yl)piperidine
CID 124500858
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(2S)-2-(furan-2-yl)azepan-1-yl]ethanone
CID 124762588
[(2S)-2-(furan-2-yl)azepan-1-yl]-pyrrolidin-1-ylmethanone
CID 95728453
(2S)-2-(furan-2-yl)-1-propan-2-ylpiperidine
CID 124500854
2-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]acetic acid
CID 42575452
1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol
CID 78827409
(2R)-1-[(2S)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropan-2-ol
CID 124618147
1-methoxy-3-[2-[1-(methylamino)ethyl]piperidin-1-yl]propan-2-ol
CID 63931055
(2R)-1-methoxy-3-[(2S)-2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129381040

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol?
The IUPAC name of (2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol (CID 124616125) is (2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol is COC[C@@H](O)CN1CCCCC[C@H]1c1ccco1.
What is the InChIKey of (2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol?
The InChIKey is VVSQPTKJMHGENI-STQMWFEESA-N. The full InChI is InChI=1S/C14H23NO3/c1-17-11-12(16)10-15-8-4-2-3-6-13(15)14-7-5-9-18-14/h5,7,9,12-13,16H,2-4,6,8,10-11H2,1H3/t12-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol?
(2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol has a molecular weight of 253.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 124616125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).