(3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine

C17H27NO5 — CID 11493568

IUPAC(3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine
SMILESCOCO[C@H]1CN(CCOCc2ccccc2)C[C@@H]1OCOC
InChIInChI=1S/C17H27NO5/c1-19-13-22-16-10-18(11-17(16)23-14-20-2)8-9-21-12-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyLJQSZNUGQMOHGX-IRXDYDNUSA-N
MW325.40 g/mol
LogP1.50
Rot. Bonds11

About (3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine

(3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine (PubChem CID 11493568) has the molecular formula C17H27NO5 and a molecular weight of 325.40 g/mol. Its IUPAC name is (3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine.

Molecular Properties

Compound Name(3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine
PubChem CID11493568
Molecular FormulaC17H27NO5
Molecular Weight325.40 g/mol
Exact Mass325.19
IUPAC Name(3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine
SMILESCOCO[C@H]1CN(CCOCc2ccccc2)C[C@@H]1OCOC
InChIInChI=1S/C17H27NO5/c1-19-13-22-16-10-18(11-17(16)23-14-20-2)8-9-21-12-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyLJQSZNUGQMOHGX-IRXDYDNUSA-N
XLogP1.50
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Oxapium Iodide
CID 168884
Piperidinium, 1-((2,2-diphenyl-1,3-dioxolan-4-yl)methyl)-1-methyl-, iodide (1:1)
CID 210301
Etoxadrol
CID 14208380
Oxapium
CID 4613
1-Benzyloxy-3-pyrrolidin-1-yl-propan-2-ol
CID 2881951
Amixetrine
CID 71911
1,3-Dioxolane-4-methanaminium, N,N,N-trimethyl-2,2-diphenyl-, iodide
CID 9979829
(2S)-2-[(2S,4S)-2-methyl-2-phenyl-1,3-dioxolan-4-yl]piperidine
CID 15749446
(2S)-2-[(2S,4S)-2-phenyl-2-propyl-1,3-dioxolan-4-yl]piperidine
CID 15749447
(2S)-2-[(2S,4S)-2-butyl-2-phenyl-1,3-dioxolan-4-yl]piperidine
CID 15749449
4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine
CID 127027489
4-benzyl-1-[[(2S,4S)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine
CID 127027492

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine?
The IUPAC name of (3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine (CID 11493568) is (3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine.
What is the SMILES notation for (3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine?
The canonical SMILES for (3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine is COCO[C@H]1CN(CCOCc2ccccc2)C[C@@H]1OCOC.
What is the InChIKey of (3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine?
The InChIKey is LJQSZNUGQMOHGX-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H27NO5/c1-19-13-22-16-10-18(11-17(16)23-14-20-2)8-9-21-12-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine?
(3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine has a molecular weight of 325.40 g/mol, XLogP of 1.50, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-bis(methoxymethoxy)-1-(2-phenylmethoxyethyl)pyrrolidine is sourced from PubChem (CID 11493568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).