(3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine

C27H35NO4 — CID 141417810

IUPAC(3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine
SMILESc1ccc(CO[C@@H]2CCN([C@@H]3CCCC[C@H]3OCCC3COc4ccccc4O3)C2)cc1
InChIInChI=1S/C27H35NO4/c1-2-8-21(9-3-1)19-30-22-14-16-28(18-22)24-10-4-5-11-25(24)29-17-15-23-20-31-26-12-6-7-13-27(26)32-23/h1-3,6-9,12-13,22-25H,4-5,10-11,14-20H2/t22-,23?,24-,25-/m1/s1
InChIKeyZMPGTCOVPUSUMQ-MGHPKPITSA-N
MW437.58 g/mol
LogP4.84
Rot. Bonds8

About (3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine

(3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine (PubChem CID 141417810) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is (3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine.

Molecular Properties

Compound Name(3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine
PubChem CID141417810
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name(3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine
SMILESc1ccc(CO[C@@H]2CCN([C@@H]3CCCC[C@H]3OCCC3COc4ccccc4O3)C2)cc1
InChIInChI=1S/C27H35NO4/c1-2-8-21(9-3-1)19-30-22-14-16-28(18-22)24-10-4-5-11-25(24)29-17-15-23-20-31-26-12-6-7-13-27(26)32-23/h1-3,6-9,12-13,22-25H,4-5,10-11,14-20H2/t22-,23?,24-,25-/m1/s1
InChIKeyZMPGTCOVPUSUMQ-MGHPKPITSA-N
XLogP4.84
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine?
The IUPAC name of (3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine (CID 141417810) is (3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine.
What is the SMILES notation for (3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine?
The canonical SMILES for (3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine is c1ccc(CO[C@@H]2CCN([C@@H]3CCCC[C@H]3OCCC3COc4ccccc4O3)C2)cc1.
What is the InChIKey of (3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine?
The InChIKey is ZMPGTCOVPUSUMQ-MGHPKPITSA-N. The full InChI is InChI=1S/C27H35NO4/c1-2-8-21(9-3-1)19-30-22-14-16-28(18-22)24-10-4-5-11-25(24)29-17-15-23-20-31-26-12-6-7-13-27(26)32-23/h1-3,6-9,12-13,22-25H,4-5,10-11,14-20H2/t22-,23?,24-,25-/m1/s1.
What are the key properties of (3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine?
(3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine has a molecular weight of 437.58 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine is sourced from PubChem (CID 141417810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).