(Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine

C19H28N2O2 — CID 15207827

IUPAC(Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine
SMILESCOC[C@@H]1CCCN1/N=C1\OCCCC[C@H]1Cc1ccccc1
InChIInChI=1S/C19H28N2O2/c1-22-15-18-11-7-12-21(18)20-19-17(10-5-6-13-23-19)14-16-8-3-2-4-9-16/h2-4,8-9,17-18H,5-7,10-15H2,1H3/b20-19-/t17-,18-/m0/s1
InChIKeyNSZPUUYOVFUAAU-KECLDWJTSA-N
MW316.44 g/mol
LogP3.47
Rot. Bonds5

About (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine

(Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine (PubChem CID 15207827) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine.

Molecular Properties

Compound Name(Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine
PubChem CID15207827
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine
SMILESCOC[C@@H]1CCCN1/N=C1\OCCCC[C@H]1Cc1ccccc1
InChIInChI=1S/C19H28N2O2/c1-22-15-18-11-7-12-21(18)20-19-17(10-5-6-13-23-19)14-16-8-3-2-4-9-16/h2-4,8-9,17-18H,5-7,10-15H2,1H3/b20-19-/t17-,18-/m0/s1
InChIKeyNSZPUUYOVFUAAU-KECLDWJTSA-N
XLogP3.47
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylethanimine
CID 88927756
(E)-2-(3-fluorophenyl)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine
CID 155666015
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylethanimine
CID 10857334
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpropan-1-imine
CID 10868593
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine
CID 11139427
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 11402354
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine
CID 11831731
(E)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-diphenylbutan-2-imine
CID 13283581
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 13329770
methyl (3R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-phenylpentanoate
CID 13804175
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 14168778
(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine
CID 14641138

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine?
The IUPAC name of (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine (CID 15207827) is (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine.
What is the SMILES notation for (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine?
The canonical SMILES for (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine is COC[C@@H]1CCCN1/N=C1\OCCCC[C@H]1Cc1ccccc1.
What is the InChIKey of (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine?
The InChIKey is NSZPUUYOVFUAAU-KECLDWJTSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-22-15-18-11-7-12-21(18)20-19-17(10-5-6-13-23-19)14-16-8-3-2-4-9-16/h2-4,8-9,17-18H,5-7,10-15H2,1H3/b20-19-/t17-,18-/m0/s1.
What are the key properties of (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine?
(Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine has a molecular weight of 316.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxepan-2-imine is sourced from PubChem (CID 15207827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).