(3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol

C23H32N2O3 — CID 175656450

IUPAC(3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol
SMILESCc1cc(O[C@H]2CN(Cc3ccc(OC[C@@H](C)N)cc3)C[C@@H]2O)cc(C)c1C
InChIInChI=1S/C23H32N2O3/c1-15-9-21(10-16(2)18(15)4)28-23-13-25(12-22(23)26)11-19-5-7-20(8-6-19)27-14-17(3)24/h5-10,17,22-23,26H,11-14,24H2,1-4H3/t17-,22+,23+/m1/s1
InChIKeyJNBOYXKHQDIBQS-VSDWSMLSSA-N
MW384.52 g/mol
LogP2.96
Rot. Bonds7

About (3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol

(3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol (PubChem CID 175656450) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is (3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol
PubChem CID175656450
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name(3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol
SMILESCc1cc(O[C@H]2CN(Cc3ccc(OC[C@@H](C)N)cc3)C[C@@H]2O)cc(C)c1C
InChIInChI=1S/C23H32N2O3/c1-15-9-21(10-16(2)18(15)4)28-23-13-25(12-22(23)26)11-19-5-7-20(8-6-19)27-14-17(3)24/h5-10,17,22-23,26H,11-14,24H2,1-4H3/t17-,22+,23+/m1/s1
InChIKeyJNBOYXKHQDIBQS-VSDWSMLSSA-N
XLogP2.96
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol (CID 175656450) is (3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol is Cc1cc(O[C@H]2CN(Cc3ccc(OC[C@@H](C)N)cc3)C[C@@H]2O)cc(C)c1C.
What is the InChIKey of (3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol?
The InChIKey is JNBOYXKHQDIBQS-VSDWSMLSSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-15-9-21(10-16(2)18(15)4)28-23-13-25(12-22(23)26)11-19-5-7-20(8-6-19)27-14-17(3)24/h5-10,17,22-23,26H,11-14,24H2,1-4H3/t17-,22+,23+/m1/s1.
What are the key properties of (3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol?
(3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol has a molecular weight of 384.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[4-[(2R)-2-aminopropoxy]phenyl]methyl]-4-(3,4,5-trimethylphenoxy)pyrrolidin-3-ol is sourced from PubChem (CID 175656450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).