(E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine

C19H29BrN2OS — CID 11165857

IUPAC(E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine
SMILESCOC[C@@H]1CCCN1/N=C/[C@H](Cc1ccc(Br)cc1)SC(C)(C)C
InChIInChI=1S/C19H29BrN2OS/c1-19(2,3)24-18(12-15-7-9-16(20)10-8-15)13-21-22-11-5-6-17(22)14-23-4/h7-10,13,17-18H,5-6,11-12,14H2,1-4H3/b21-13+/t17-,18-/m0/s1
InChIKeyLLPHQEOLRWWHBZ-PMOZRXSBSA-N
MW413.43 g/mol
LogP4.99
Rot. Bonds7

About (E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine

(E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine (PubChem CID 11165857) has the molecular formula C19H29BrN2OS and a molecular weight of 413.43 g/mol. Its IUPAC name is (E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine.

Molecular Properties

Compound Name(E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine
PubChem CID11165857
Molecular FormulaC19H29BrN2OS
Molecular Weight413.43 g/mol
Exact Mass412.12
IUPAC Name(E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine
SMILESCOC[C@@H]1CCCN1/N=C/[C@H](Cc1ccc(Br)cc1)SC(C)(C)C
InChIInChI=1S/C19H29BrN2OS/c1-19(2,3)24-18(12-15-7-9-16(20)10-8-15)13-21-22-11-5-6-17(22)14-23-4/h7-10,13,17-18H,5-6,11-12,14H2,1-4H3/b21-13+/t17-,18-/m0/s1
InChIKeyLLPHQEOLRWWHBZ-PMOZRXSBSA-N
XLogP4.99
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.99
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,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 135050661
(E,2R)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 15971722
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10956776
(E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine
CID 177438827
(1E)-1-[2-(methoxymethyl)pyrrolidin-1-yl]iminopent-4-en-2-ol
CID 177492712
(E)-N,N'-bis[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentane-1,5-diimine
CID 10892701
[(1E)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-yl] acetate
CID 10978077
N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-triethylsilylethanimine
CID 23241582
N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide
CID 10643569
(E,2R)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclohexan-1-imine
CID 177427534
4-tert-butyl-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]cyclohexan-1-imine
CID 101088592
[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate
CID 15315155

Frequently Asked Questions

What is the IUPAC name of (E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine?
The IUPAC name of (E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine (CID 11165857) is (E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine.
What is the SMILES notation for (E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine?
The canonical SMILES for (E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine is COC[C@@H]1CCCN1/N=C/[C@H](Cc1ccc(Br)cc1)SC(C)(C)C.
What is the InChIKey of (E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine?
The InChIKey is LLPHQEOLRWWHBZ-PMOZRXSBSA-N. The full InChI is InChI=1S/C19H29BrN2OS/c1-19(2,3)24-18(12-15-7-9-16(20)10-8-15)13-21-22-11-5-6-17(22)14-23-4/h7-10,13,17-18H,5-6,11-12,14H2,1-4H3/b21-13+/t17-,18-/m0/s1.
What are the key properties of (E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine?
(E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine has a molecular weight of 413.43 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine is sourced from PubChem (CID 11165857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).