(3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol

C31H41NO4 — CID 142952864

IUPAC(3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol
SMILESC[C@H](CN1C[C@@H](C)[C@@H](C)C1)Oc1ccccc1.C[C@H]1CCOc2ccc(O)cc21.Oc1ccccc1
InChIInChI=1S/C15H23NO.C10H12O2.C6H6O/c1-12-9-16(10-13(12)2)11-14(3)17-15-7-5-4-6-8-15;1-7-4-5-12-10-3-2-8(11)6-9(7)10;7-6-4-2-1-3-5-6/h4-8,12-14H,9-11H2,1-3H3;2-3,6-7,11H,4-5H2,1H3;1-5,7H/t12-,13+,14-;7-;/m10./s1
InChIKeyBZWAELBWQPHRCL-IVAYMIGHSA-N
MW491.67 g/mol
LogP6.71
Rot. Bonds4

About (3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol

(3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol (PubChem CID 142952864) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is (3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol.

Molecular Properties

Compound Name(3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol
PubChem CID142952864
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Name(3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol
SMILESC[C@H](CN1C[C@@H](C)[C@@H](C)C1)Oc1ccccc1.C[C@H]1CCOc2ccc(O)cc21.Oc1ccccc1
InChIInChI=1S/C15H23NO.C10H12O2.C6H6O/c1-12-9-16(10-13(12)2)11-14(3)17-15-7-5-4-6-8-15;1-7-4-5-12-10-3-2-8(11)6-9(7)10;7-6-4-2-1-3-5-6/h4-8,12-14H,9-11H2,1-3H3;2-3,6-7,11H,4-5H2,1H3;1-5,7H/t12-,13+,14-;7-;/m10./s1
InChIKeyBZWAELBWQPHRCL-IVAYMIGHSA-N
XLogP6.71
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol
CID 142952844
(4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine
CID 142952789
(3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol
CID 142952822
(4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol
CID 67592062
4-(ethylamino)-3,4-dihydro-2H-chromen-6-ol
CID 105447097
1-[(2R)-2-phenoxypropyl]pyrrolidine
CID 142952831
2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol
CID 142823270
(3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
CID 142952877
[3-[1-(2,6-dimethylmorpholin-4-yl)propan-2-yloxy]phenyl]-phenylmethanone
CID 19374751
4-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-ol
CID 105460519
6-iodo-4-methyl-3,4-dihydro-2H-chromene
CID 10612333
5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;2-methyl-1-(2-phenoxyethyl)pyrrolidine;phenol
CID 142952767

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol?
The IUPAC name of (3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol (CID 142952864) is (3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol.
What is the SMILES notation for (3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol?
The canonical SMILES for (3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol is C[C@H](CN1C[C@@H](C)[C@@H](C)C1)Oc1ccccc1.C[C@H]1CCOc2ccc(O)cc21.Oc1ccccc1.
What is the InChIKey of (3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol?
The InChIKey is BZWAELBWQPHRCL-IVAYMIGHSA-N. The full InChI is InChI=1S/C15H23NO.C10H12O2.C6H6O/c1-12-9-16(10-13(12)2)11-14(3)17-15-7-5-4-6-8-15;1-7-4-5-12-10-3-2-8(11)6-9(7)10;7-6-4-2-1-3-5-6/h4-8,12-14H,9-11H2,1-3H3;2-3,6-7,11H,4-5H2,1H3;1-5,7H/t12-,13+,14-;7-;/m10./s1.
What are the key properties of (3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol?
(3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol has a molecular weight of 491.67 g/mol, XLogP of 6.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol is sourced from PubChem (CID 142952864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).