[(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid

C22H30N2O5 — CID 70693895

IUPAC[(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid
SMILESCC1CCCC(C)N1C(=O)[C@@]1(c2ccccc2)CC1CN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H26N2O.C4H4O4/c1-13-7-6-8-14(2)20(13)17(21)18(11-16(18)12-19)15-9-4-3-5-10-15;5-3(6)1-2-4(7)8/h3-5,9-10,13-14,16H,6-8,11-12,19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13?,14?,16?,18-;/m1./s1
InChIKeyMKHWGDZVOMWRTG-SVGASNIKSA-N
MW402.49 g/mol
LogP2.40
Rot. Bonds5

About [(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid

[(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid (PubChem CID 70693895) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name[(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid
PubChem CID70693895
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name[(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid
SMILESCC1CCCC(C)N1C(=O)[C@@]1(c2ccccc2)CC1CN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H26N2O.C4H4O4/c1-13-7-6-8-14(2)20(13)17(21)18(11-16(18)12-19)15-9-4-3-5-10-15;5-3(6)1-2-4(7)8/h3-5,9-10,13-14,16H,6-8,11-12,19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13?,14?,16?,18-;/m1./s1
InChIKeyMKHWGDZVOMWRTG-SVGASNIKSA-N
XLogP2.40
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid?
The IUPAC name of [(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid (CID 70693895) is [(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid.
What is the SMILES notation for [(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid?
The canonical SMILES for [(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid is CC1CCCC(C)N1C(=O)[C@@]1(c2ccccc2)CC1CN.O=C(O)/C=C/C(=O)O.
What is the InChIKey of [(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid?
The InChIKey is MKHWGDZVOMWRTG-SVGASNIKSA-N. The full InChI is InChI=1S/C18H26N2O.C4H4O4/c1-13-7-6-8-14(2)20(13)17(21)18(11-16(18)12-19)15-9-4-3-5-10-15;5-3(6)1-2-4(7)8/h3-5,9-10,13-14,16H,6-8,11-12,19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13?,14?,16?,18-;/m1./s1.
What are the key properties of [(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid?
[(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid has a molecular weight of 402.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(aminomethyl)-1-phenylcyclopropyl]-(2,6-dimethylpiperidin-1-yl)methanone;(E)-but-2-enedioic acid is sourced from PubChem (CID 70693895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).