(2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine

C18H29NO2 — CID 14634536

IUPAC(2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine
SMILESCOC(CCC[C@@H]1CCCN1[C@@H](C)c1ccccc1)OC
InChIInChI=1S/C18H29NO2/c1-15(16-9-5-4-6-10-16)19-14-8-12-17(19)11-7-13-18(20-2)21-3/h4-6,9-10,15,17-18H,7-8,11-14H2,1-3H3/t15-,17+/m0/s1
InChIKeyRKWJWQBCLVZNRT-DOTOQJQBSA-N
MW291.44 g/mol
LogP4.00
Rot. Bonds8

About (2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine

(2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine (PubChem CID 14634536) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine
PubChem CID14634536
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine
SMILESCOC(CCC[C@@H]1CCCN1[C@@H](C)c1ccccc1)OC
InChIInChI=1S/C18H29NO2/c1-15(16-9-5-4-6-10-16)19-14-8-12-17(19)11-7-13-18(20-2)21-3/h4-6,9-10,15,17-18H,7-8,11-14H2,1-3H3/t15-,17+/m0/s1
InChIKeyRKWJWQBCLVZNRT-DOTOQJQBSA-N
XLogP4.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-phenylethyl]-2-propylpiperidine
CID 118395761
[(2S)-1-(1-phenylethyl)pyrrolidin-2-yl]methanol
CID 66261742
[(2R)-1-(1-phenylethyl)piperidin-2-yl]methanol
CID 139769246
[1-(1-phenylethyl)azepan-2-yl]methanamine
CID 116640530
1-[1-(1-phenylethyl)pyrrolidin-2-yl]propan-2-one
CID 79546242
1-[1-(1-phenylethyl)piperidin-2-yl]propan-2-ol
CID 114338177
2-methyl-1-[(1S)-1-phenylethyl]pyrrolidine
CID 141078428
3-[1-[1-(3-aminophenyl)ethyl]pyrrolidin-2-yl]propan-1-ol
CID 55075970
3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol
CID 102227670
[1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methanamine
CID 113284170
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
1-[1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115316199

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine?
The IUPAC name of (2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine (CID 14634536) is (2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine.
What is the SMILES notation for (2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine?
The canonical SMILES for (2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine is COC(CCC[C@@H]1CCCN1[C@@H](C)c1ccccc1)OC.
What is the InChIKey of (2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine?
The InChIKey is RKWJWQBCLVZNRT-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H29NO2/c1-15(16-9-5-4-6-10-16)19-14-8-12-17(19)11-7-13-18(20-2)21-3/h4-6,9-10,15,17-18H,7-8,11-14H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of (2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine?
(2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine has a molecular weight of 291.44 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4,4-dimethoxybutyl)-1-[(1S)-1-phenylethyl]pyrrolidine is sourced from PubChem (CID 14634536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).