(3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol

C21H33NO3 — CID 143380226

IUPAC(3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol
SMILESCOc1ccc(CCCOC2CCCCC[C@H]2N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C21H33NO3/c1-24-19-11-9-17(10-12-19)6-5-15-25-21-8-4-2-3-7-20(21)22-14-13-18(23)16-22/h9-12,18,20-21,23H,2-8,13-16H2,1H3/t18-,20-,21?/m1/s1
InChIKeyFLKQSCQIWDEWAG-SAMMEDMISA-N
MW347.50 g/mol
LogP3.41
Rot. Bonds7

About (3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol

(3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol (PubChem CID 143380226) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is (3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol
PubChem CID143380226
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name(3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol
SMILESCOc1ccc(CCCOC2CCCCC[C@H]2N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C21H33NO3/c1-24-19-11-9-17(10-12-19)6-5-15-25-21-8-4-2-3-7-20(21)22-14-13-18(23)16-22/h9-12,18,20-21,23H,2-8,13-16H2,1H3/t18-,20-,21?/m1/s1
InChIKeyFLKQSCQIWDEWAG-SAMMEDMISA-N
XLogP3.41
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[(1R,2S)-2-[2-[3,4-di((113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11639643
(3R)-1-[(1S,2S)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 58637355
(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
CID 11773573
(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59432629
(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 76974269
bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid
CID 91052906
4-[(2S)-2-[3-(3,4-dimethoxyphenyl)propoxy]cyclohexyl]morpholine
CID 58648750
cis-(1R,2S)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]cyclohexan-1-ol
CID 97085468
(3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59264936
3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 136583669
trans-(1R,2R)-2-[(4-methoxyphenyl)methoxy]cycloheptan-1-ol
CID 16720719
1-[2-(4-methoxyphenyl)ethyl]azetidin-3-ol
CID 63282641

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol (CID 143380226) is (3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol is COc1ccc(CCCOC2CCCCC[C@H]2N2CC[C@@H](O)C2)cc1.
What is the InChIKey of (3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol?
The InChIKey is FLKQSCQIWDEWAG-SAMMEDMISA-N. The full InChI is InChI=1S/C21H33NO3/c1-24-19-11-9-17(10-12-19)6-5-15-25-21-8-4-2-3-7-20(21)22-14-13-18(23)16-22/h9-12,18,20-21,23H,2-8,13-16H2,1H3/t18-,20-,21?/m1/s1.
What are the key properties of (3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol?
(3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol has a molecular weight of 347.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol is sourced from PubChem (CID 143380226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).