(2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine

C18H30N2O3 — CID 11099327

IUPAC(2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine
SMILESCCOC(OCC)[C@H](NN1CCC[C@H]1COC)c1ccccc1
InChIInChI=1S/C18H30N2O3/c1-4-22-18(23-5-2)17(15-10-7-6-8-11-15)19-20-13-9-12-16(20)14-21-3/h6-8,10-11,16-19H,4-5,9,12-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyXFYRNDXRLHLNGE-DLBZAZTESA-N
MW322.45 g/mol
LogP2.74
Rot. Bonds10

About (2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine

(2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine (PubChem CID 11099327) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is (2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine.

Molecular Properties

Compound Name(2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine
PubChem CID11099327
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name(2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine
SMILESCCOC(OCC)[C@H](NN1CCC[C@H]1COC)c1ccccc1
InChIInChI=1S/C18H30N2O3/c1-4-22-18(23-5-2)17(15-10-7-6-8-11-15)19-20-13-9-12-16(20)14-21-3/h6-8,10-11,16-19H,4-5,9,12-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyXFYRNDXRLHLNGE-DLBZAZTESA-N
XLogP2.74
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine?
The IUPAC name of (2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine (CID 11099327) is (2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine.
What is the SMILES notation for (2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine?
The canonical SMILES for (2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine is CCOC(OCC)[C@H](NN1CCC[C@H]1COC)c1ccccc1.
What is the InChIKey of (2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine?
The InChIKey is XFYRNDXRLHLNGE-DLBZAZTESA-N. The full InChI is InChI=1S/C18H30N2O3/c1-4-22-18(23-5-2)17(15-10-7-6-8-11-15)19-20-13-9-12-16(20)14-21-3/h6-8,10-11,16-19H,4-5,9,12-14H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine?
(2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine has a molecular weight of 322.45 g/mol, XLogP of 2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-2,2-diethoxy-1-phenylethyl]-2-(methoxymethyl)pyrrolidin-1-amine is sourced from PubChem (CID 11099327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).