(2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine

C27H29NO2 — CID 102339578

IUPAC(2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine
SMILESC=C1CN(Cc2ccccc2)[C@@H](COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H29NO2/c1-22-17-28(18-23-11-5-2-6-12-23)26(21-29-19-24-13-7-3-8-14-24)27(22)30-20-25-15-9-4-10-16-25/h2-16,26-27H,1,17-21H2/t26-,27-/m0/s1
InChIKeySGTQPFMKHIHYMA-SVBPBHIXSA-N
MW399.53 g/mol
LogP5.23
Rot. Bonds9

About (2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine

(2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine (PubChem CID 102339578) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is (2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine
PubChem CID102339578
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name(2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine
SMILESC=C1CN(Cc2ccccc2)[C@@H](COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H29NO2/c1-22-17-28(18-23-11-5-2-6-12-23)26(21-29-19-24-13-7-3-8-14-24)27(22)30-20-25-15-9-4-10-16-25/h2-16,26-27H,1,17-21H2/t26-,27-/m0/s1
InChIKeySGTQPFMKHIHYMA-SVBPBHIXSA-N
XLogP5.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-(2-(diphenylmethoxy)ethyl)piperidine
CID 9952105
4-(2-Benzhydryloxy-ethyl)-1-(4-fluoro-benzyl)-1,2,3,6-tetrahydro-pyridine
CID 11729096
8-Benzyl-3-[bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]octane
CID 24810004
3-[Bis-(4-fluoro-phenyl)-methoxy]-8-(4-fluoro-benzyl)-8-aza-bicyclo[3.2.1]octane
CID 44267764
3-(2-Benzhydryloxy-ethyl)-8-benzyl-8-aza-bicyclo[3.2.1]octane
CID 44316424
3-(2-Benzhydryloxy-ethylidene)-8-benzyl-8-aza-bicyclo[3.2.1]octane
CID 44371851
1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 54585396
1-(2-Benzhydryloxyethyl)-4-benzylpiperazine
CID 127026611
1-Benzyl-4-[(5,5-diphenyloxolan-2-yl)methyl]piperazine
CID 127027196
3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
1-Cyclohexyl-3-(diphenylmethoxy)pyrrolidine
CID 3025360
2-Phenyl-3-propan-2-yl-1,3-oxazolidine
CID 254611

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine (CID 102339578) is (2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine is C=C1CN(Cc2ccccc2)[C@@H](COCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is SGTQPFMKHIHYMA-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H29NO2/c1-22-17-28(18-23-11-5-2-6-12-23)26(21-29-19-24-13-7-3-8-14-24)27(22)30-20-25-15-9-4-10-16-25/h2-16,26-27H,1,17-21H2/t26-,27-/m0/s1.
What are the key properties of (2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine?
(2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 399.53 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 102339578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).