(Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine

C19H28N2O3 — CID 10758990

IUPAC(Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
SMILESCOC[C@@H]1CCCN1/N=C1/COC(C)(C)O[C@H]1Cc1ccccc1
InChIInChI=1S/C19H28N2O3/c1-19(2)23-14-17(20-21-11-7-10-16(21)13-22-3)18(24-19)12-15-8-5-4-6-9-15/h4-6,8-9,16,18H,7,10-14H2,1-3H3/b20-17-/t16-,18-/m0/s1
InChIKeyOZSZJLICXITLAT-OKIIPRKCSA-N
MW332.44 g/mol
LogP2.85
Rot. Bonds5

About (Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine

(Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine (PubChem CID 10758990) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine.

Molecular Properties

Compound Name(Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
PubChem CID10758990
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
SMILESCOC[C@@H]1CCCN1/N=C1/COC(C)(C)O[C@H]1Cc1ccccc1
InChIInChI=1S/C19H28N2O3/c1-19(2)23-14-17(20-21-11-7-10-16(21)13-22-3)18(24-19)12-15-8-5-4-6-9-15/h4-6,8-9,16,18H,7,10-14H2,1-3H3/b20-17-/t16-,18-/m0/s1
InChIKeyOZSZJLICXITLAT-OKIIPRKCSA-N
XLogP2.85
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine?
The IUPAC name of (Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine (CID 10758990) is (Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine.
What is the SMILES notation for (Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine?
The canonical SMILES for (Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine is COC[C@@H]1CCCN1/N=C1/COC(C)(C)O[C@H]1Cc1ccccc1.
What is the InChIKey of (Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine?
The InChIKey is OZSZJLICXITLAT-OKIIPRKCSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2)23-14-17(20-21-11-7-10-16(21)13-22-3)18(24-19)12-15-8-5-4-6-9-15/h4-6,8-9,16,18H,7,10-14H2,1-3H3/b20-17-/t16-,18-/m0/s1.
What are the key properties of (Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine?
(Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine has a molecular weight of 332.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine is sourced from PubChem (CID 10758990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).