(1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane

C34H44AlCl3N2O6 — CID 157385882

IUPAC(1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane
SMILESCCOC(=O)C1(/C(O)=C2\CCN(Cc3ccccc3)C2=O)CC1.Cl[Al](Cl)Cl.OCC1(C(O)C2CCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C18H21NO4.C16H23NO2.Al.3ClH/c1-2-23-17(22)18(9-10-18)15(20)14-8-11-19(16(14)21)12-13-6-4-3-5-7-13;18-12-16(7-8-16)15(19)14-6-9-17(11-14)10-13-4-2-1-3-5-13;;;;/h3-7,20H,2,8-12H2,1H3;1-5,14-15,18-19H,6-12H2;;3*1H/q;;+3;;;/p-3/b15-14-;;;;;
InChIKeyBLKPOHBWTOUIJP-DSOBGPQWSA-K
MW710.08 g/mol
LogP5.90
Rot. Bonds10

About (1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane

(1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane (PubChem CID 157385882) has the molecular formula C34H44AlCl3N2O6 and a molecular weight of 710.08 g/mol. Its IUPAC name is (1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane.

Molecular Properties

Compound Name(1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane
PubChem CID157385882
Molecular FormulaC34H44AlCl3N2O6
Molecular Weight710.08 g/mol
Exact Mass708.21
IUPAC Name(1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane
SMILESCCOC(=O)C1(/C(O)=C2\CCN(Cc3ccccc3)C2=O)CC1.Cl[Al](Cl)Cl.OCC1(C(O)C2CCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C18H21NO4.C16H23NO2.Al.3ClH/c1-2-23-17(22)18(9-10-18)15(20)14-8-11-19(16(14)21)12-13-6-4-3-5-7-13;18-12-16(7-8-16)15(19)14-6-9-17(11-14)10-13-4-2-1-3-5-13;;;;/h3-7,20H,2,8-12H2,1H3;1-5,14-15,18-19H,6-12H2;;3*1H/q;;+3;;;/p-3/b15-14-;;;;;
InChIKeyBLKPOHBWTOUIJP-DSOBGPQWSA-K
XLogP5.90
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.08
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate
CID 161056616
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate
CID 163783877
ethyl 4-(2-aminoethyl)-1-benzyl-3-hydroxypiperidine-4-carboxylate
CID 86709519
ethyl 1-benzyl-4-cyclohexylpiperidine-4-carboxylate
CID 177342640
ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 98073444
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
ethyl 4-benzamido-1-benzylpiperidine-4-carboxylate
CID 3044661
dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate
CID 166986160
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane?
The IUPAC name of (1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane (CID 157385882) is (1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane.
What is the SMILES notation for (1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane?
The canonical SMILES for (1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane is CCOC(=O)C1(/C(O)=C2\CCN(Cc3ccccc3)C2=O)CC1.Cl[Al](Cl)Cl.OCC1(C(O)C2CCN(Cc3ccccc3)C2)CC1.
What is the InChIKey of (1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane?
The InChIKey is BLKPOHBWTOUIJP-DSOBGPQWSA-K. The full InChI is InChI=1S/C18H21NO4.C16H23NO2.Al.3ClH/c1-2-23-17(22)18(9-10-18)15(20)14-8-11-19(16(14)21)12-13-6-4-3-5-7-13;18-12-16(7-8-16)15(19)14-6-9-17(11-14)10-13-4-2-1-3-5-13;;;;/h3-7,20H,2,8-12H2,1H3;1-5,14-15,18-19H,6-12H2;;3*1H/q;;+3;;;/p-3/b15-14-;;;;;.
What are the key properties of (1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane?
(1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane has a molecular weight of 710.08 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane is sourced from PubChem (CID 157385882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).