[(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol

C19H27NO4 — CID 99788581

IUPAC[(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol
SMILESCCO[C@H]1C[C@](CO)(NCc2cc3cc(OC)ccc3o2)C1(C)C
InChIInChI=1S/C19H27NO4/c1-5-23-17-10-19(12-21,18(17,2)3)20-11-15-9-13-8-14(22-4)6-7-16(13)24-15/h6-9,17,20-21H,5,10-12H2,1-4H3/t17-,19+/m0/s1
InChIKeyNRCOHMIQPVBSCU-PKOBYXMFSA-N
MW333.43 g/mol
LogP3.10
Rot. Bonds7

About [(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol

[(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol (PubChem CID 99788581) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is [(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol.

Molecular Properties

Compound Name[(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol
PubChem CID99788581
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name[(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol
SMILESCCO[C@H]1C[C@](CO)(NCc2cc3cc(OC)ccc3o2)C1(C)C
InChIInChI=1S/C19H27NO4/c1-5-23-17-10-19(12-21,18(17,2)3)20-11-15-9-13-8-14(22-4)6-7-16(13)24-15/h6-9,17,20-21H,5,10-12H2,1-4H3/t17-,19+/m0/s1
InChIKeyNRCOHMIQPVBSCU-PKOBYXMFSA-N
XLogP3.10
TPSA63.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol?
The IUPAC name of [(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol (CID 99788581) is [(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol.
What is the SMILES notation for [(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol?
The canonical SMILES for [(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol is CCO[C@H]1C[C@](CO)(NCc2cc3cc(OC)ccc3o2)C1(C)C.
What is the InChIKey of [(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol?
The InChIKey is NRCOHMIQPVBSCU-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-23-17-10-19(12-21,18(17,2)3)20-11-15-9-13-8-14(22-4)6-7-16(13)24-15/h6-9,17,20-21H,5,10-12H2,1-4H3/t17-,19+/m0/s1.
What are the key properties of [(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol?
[(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol has a molecular weight of 333.43 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-ethoxy-1-[(5-methoxy-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutyl]methanol is sourced from PubChem (CID 99788581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).