4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine

C44H70N4O7 — CID 159364934

IUPAC4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCCN1CCCC1.CC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)O.NCCN1CCCC1
InChIInChI=1S/C22H34N2O3.C16H22O4.C6H14N2/c1-16(2)18-8-7-9-19(17(3)4)22(18)27-21(26)11-10-20(25)23-12-15-24-13-5-6-14-24;1-10(2)12-6-5-7-13(11(3)4)16(12)20-15(19)9-8-14(17)18;7-3-6-8-4-1-2-5-8/h7-9,16-17H,5-6,10-15H2,1-4H3,(H,23,25);5-7,10-11H,8-9H2,1-4H3,(H,17,18);1-7H2
InChIKeyLIZVPHNLFWTZNZ-UHFFFAOYSA-N
MW767.07 g/mol
LogP7.58
Rot. Bonds17

About 4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine

4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine (PubChem CID 159364934) has the molecular formula C44H70N4O7 and a molecular weight of 767.07 g/mol. Its IUPAC name is 4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound Name4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine
PubChem CID159364934
Molecular FormulaC44H70N4O7
Molecular Weight767.07 g/mol
Exact Mass766.52
IUPAC Name4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCCN1CCCC1.CC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)O.NCCN1CCCC1
InChIInChI=1S/C22H34N2O3.C16H22O4.C6H14N2/c1-16(2)18-8-7-9-19(17(3)4)22(18)27-21(26)11-10-20(25)23-12-15-24-13-5-6-14-24;1-10(2)12-6-5-7-13(11(3)4)16(12)20-15(19)9-8-14(17)18;7-3-6-8-4-1-2-5-8/h7-9,16-17H,5-6,10-15H2,1-4H3,(H,23,25);5-7,10-11H,8-9H2,1-4H3,(H,17,18);1-7H2
InChIKeyLIZVPHNLFWTZNZ-UHFFFAOYSA-N
XLogP7.58
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.07
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine with MolForge

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Related Compounds

[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate
CID 58914428
5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid
CID 53211701
4-hydroxy-N-(2-pyrrolidin-1-ylethyl)pentanamide
CID 79200302
N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide
CID 3886660
2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975347
[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68534032
3-(2-aminophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 62636073
4-(propan-2-ylamino)-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 60850954
(3R)-3-methyl-5-oxo-5-(2-pyrrolidin-1-ylethylamino)pentanoic acid
CID 7318552
N-(3-methylbutyl)-3-pyrrolidin-1-ylpropanamide
CID 110688182
N-[2-(azepan-1-yl)ethyl]-2-phenoxypropanamide
CID 86929905
3-amino-2-phenyl-N-(2-piperidin-1-ylethyl)propanamide
CID 62878557

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine?
The IUPAC name of 4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine (CID 159364934) is 4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for 4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine?
The canonical SMILES for 4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine is CC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCCN1CCCC1.CC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)O.NCCN1CCCC1.
What is the InChIKey of 4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine?
The InChIKey is LIZVPHNLFWTZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3.C16H22O4.C6H14N2/c1-16(2)18-8-7-9-19(17(3)4)22(18)27-21(26)11-10-20(25)23-12-15-24-13-5-6-14-24;1-10(2)12-6-5-7-13(11(3)4)16(12)20-15(19)9-8-14(17)18;7-3-6-8-4-1-2-5-8/h7-9,16-17H,5-6,10-15H2,1-4H3,(H,23,25);5-7,10-11H,8-9H2,1-4H3,(H,17,18);1-7H2.
What are the key properties of 4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine?
4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine has a molecular weight of 767.07 g/mol, XLogP of 7.58, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 159364934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).