N-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide

C36H72N4O6 — CID 143355878

IUPACN-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide
SMILESC.CC.CC(=O)C(N)=O.CC(CC1CCC1)NC(=O)C1CCCN1C=O.CCCCC(C)OC(=O)NC(C)C(CCC)CCCC
InChIInChI=1S/C17H35NO2.C13H22N2O2.C3H5NO2.C2H6.CH4/c1-6-9-12-14(4)20-17(19)18-15(5)16(11-8-3)13-10-7-2;1-10(8-11-4-2-5-11)14-13(17)12-6-3-7-15(12)9-16;1-2(5)3(4)6;1-2;/h14-16H,6-13H2,1-5H3,(H,18,19);9-12H,2-8H2,1H3,(H,14,17);1H3,(H2,4,6);1-2H3;1H4
InChIKeyOTUHFZKKGIWVFL-UHFFFAOYSA-N
MW656.99 g/mol
LogP7.31
Rot. Bonds17

About N-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide

N-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide (PubChem CID 143355878) has the molecular formula C36H72N4O6 and a molecular weight of 656.99 g/mol. Its IUPAC name is N-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide.

Molecular Properties

Compound NameN-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide
PubChem CID143355878
Molecular FormulaC36H72N4O6
Molecular Weight656.99 g/mol
Exact Mass656.55
IUPAC NameN-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide
SMILESC.CC.CC(=O)C(N)=O.CC(CC1CCC1)NC(=O)C1CCCN1C=O.CCCCC(C)OC(=O)NC(C)C(CCC)CCCC
InChIInChI=1S/C17H35NO2.C13H22N2O2.C3H5NO2.C2H6.CH4/c1-6-9-12-14(4)20-17(19)18-15(5)16(11-8-3)13-10-7-2;1-10(8-11-4-2-5-11)14-13(17)12-6-3-7-15(12)9-16;1-2(5)3(4)6;1-2;/h14-16H,6-13H2,1-5H3,(H,18,19);9-12H,2-8H2,1H3,(H,14,17);1H3,(H2,4,6);1-2H3;1H4
InChIKeyOTUHFZKKGIWVFL-UHFFFAOYSA-N
XLogP7.31
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.99
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143786485
N-(1-ethoxy-2-oxopropyl)-1-formylpyrrolidine-2-carboxamide
CID 143544049
octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 18611381
1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 88557039
(5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate
CID 166813009
ethanamine;ethane;(2S)-1-formylpyrrolidine-2-carboxamide
CID 143879707
dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate
CID 143314815
[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate
CID 137382095
acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane
CID 143354020
1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide
CID 143360223
ethyl 1-formylpyrrolidine-2-carboxylate
CID 18469486
[4-oxo-4-[2-[3-(propan-2-ylcarbamoyl)morpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate
CID 145150044

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide?
The IUPAC name of N-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide (CID 143355878) is N-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide.
What is the SMILES notation for N-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide?
The canonical SMILES for N-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide is C.CC.CC(=O)C(N)=O.CC(CC1CCC1)NC(=O)C1CCCN1C=O.CCCCC(C)OC(=O)NC(C)C(CCC)CCCC.
What is the InChIKey of N-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide?
The InChIKey is OTUHFZKKGIWVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2.C13H22N2O2.C3H5NO2.C2H6.CH4/c1-6-9-12-14(4)20-17(19)18-15(5)16(11-8-3)13-10-7-2;1-10(8-11-4-2-5-11)14-13(17)12-6-3-7-15(12)9-16;1-2(5)3(4)6;1-2;/h14-16H,6-13H2,1-5H3,(H,18,19);9-12H,2-8H2,1H3,(H,14,17);1H3,(H2,4,6);1-2H3;1H4.
What are the key properties of N-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide?
N-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide has a molecular weight of 656.99 g/mol, XLogP of 7.31, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide is sourced from PubChem (CID 143355878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).