benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid

C35H51N3O4 — CID 142021447

IUPACbenzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid
SMILESC=CCN(C(=O)OCc1ccccc1)C1CCN(C)CC1.O=CO.c1ccc([C@@H]2CCN(CC3CCCCC3)C2)cc1
InChIInChI=1S/C17H24N2O2.C17H25N.CH2O2/c1-3-11-19(16-9-12-18(2)13-10-16)17(20)21-14-15-7-5-4-6-8-15;1-3-7-15(8-4-1)13-18-12-11-17(14-18)16-9-5-2-6-10-16;2-1-3/h3-8,16H,1,9-14H2,2H3;2,5-6,9-10,15,17H,1,3-4,7-8,11-14H2;1H,(H,2,3)/t;17-;/m.1./s1
InChIKeyWLKJKGLJEQSPDG-VVARQKSHSA-N
MW577.81 g/mol
LogP6.66
Rot. Bonds8

About benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid

benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid (PubChem CID 142021447) has the molecular formula C35H51N3O4 and a molecular weight of 577.81 g/mol. Its IUPAC name is benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid.

Molecular Properties

Compound Namebenzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid
PubChem CID142021447
Molecular FormulaC35H51N3O4
Molecular Weight577.81 g/mol
Exact Mass577.39
IUPAC Namebenzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid
SMILESC=CCN(C(=O)OCc1ccccc1)C1CCN(C)CC1.O=CO.c1ccc([C@@H]2CCN(CC3CCCCC3)C2)cc1
InChIInChI=1S/C17H24N2O2.C17H25N.CH2O2/c1-3-11-19(16-9-12-18(2)13-10-16)17(20)21-14-15-7-5-4-6-8-15;1-3-7-15(8-4-1)13-18-12-11-17(14-18)16-9-5-2-6-10-16;2-1-3/h3-8,16H,1,9-14H2,2H3;2,5-6,9-10,15,17H,1,3-4,7-8,11-14H2;1H,(H,2,3)/t;17-;/m.1./s1
InChIKeyWLKJKGLJEQSPDG-VVARQKSHSA-N
XLogP6.66
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.81
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid?
The IUPAC name of benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid (CID 142021447) is benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid.
What is the SMILES notation for benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid?
The canonical SMILES for benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid is C=CCN(C(=O)OCc1ccccc1)C1CCN(C)CC1.O=CO.c1ccc([C@@H]2CCN(CC3CCCCC3)C2)cc1.
What is the InChIKey of benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid?
The InChIKey is WLKJKGLJEQSPDG-VVARQKSHSA-N. The full InChI is InChI=1S/C17H24N2O2.C17H25N.CH2O2/c1-3-11-19(16-9-12-18(2)13-10-16)17(20)21-14-15-7-5-4-6-8-15;1-3-7-15(8-4-1)13-18-12-11-17(14-18)16-9-5-2-6-10-16;2-1-3/h3-8,16H,1,9-14H2,2H3;2,5-6,9-10,15,17H,1,3-4,7-8,11-14H2;1H,(H,2,3)/t;17-;/m.1./s1.
What are the key properties of benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid?
benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid has a molecular weight of 577.81 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid is sourced from PubChem (CID 142021447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).