(3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid

C16H22N2O5 — CID 70563777

IUPAC(3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid
SMILESNC[C@H]1CN(Cc2ccccc2)C[C@@H]1O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H18N2O.C4H4O4/c13-6-11-8-14(9-12(11)15)7-10-4-2-1-3-5-10;5-3(6)1-2-4(7)8/h1-5,11-12,15H,6-9,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-;/m0./s1
InChIKeyLKNZPQTUXMYJRK-DTJRTYIZSA-N
MW322.36 g/mol
LogP0.15
Rot. Bonds5

About (3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid

(3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid (PubChem CID 70563777) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid
PubChem CID70563777
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid
SMILESNC[C@H]1CN(Cc2ccccc2)C[C@@H]1O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H18N2O.C4H4O4/c13-6-11-8-14(9-12(11)15)7-10-4-2-1-3-5-10;5-3(6)1-2-4(7)8/h1-5,11-12,15H,6-9,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-;/m0./s1
InChIKeyLKNZPQTUXMYJRK-DTJRTYIZSA-N
XLogP0.15
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
[1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate
CID 75395316
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67778714
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid?
The IUPAC name of (3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid (CID 70563777) is (3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid.
What is the SMILES notation for (3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid?
The canonical SMILES for (3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid is NC[C@H]1CN(Cc2ccccc2)C[C@@H]1O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid?
The InChIKey is LKNZPQTUXMYJRK-DTJRTYIZSA-N. The full InChI is InChI=1S/C12H18N2O.C4H4O4/c13-6-11-8-14(9-12(11)15)7-10-4-2-1-3-5-10;5-3(6)1-2-4(7)8/h1-5,11-12,15H,6-9,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-;/m0./s1.
What are the key properties of (3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid?
(3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid has a molecular weight of 322.36 g/mol, XLogP of 0.15, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70563777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).