N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide

C27H36N2O5 — CID 51399934

IUPACN-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
SMILESCCCOc1ccc(N2C(=O)C[C@H](N(CCOC34CC5CC(CC(C5)C3)C4)C(C)=O)C2=O)cc1
InChIInChI=1S/C27H36N2O5/c1-3-9-33-23-6-4-22(5-7-23)29-25(31)14-24(26(29)32)28(18(2)30)8-10-34-27-15-19-11-20(16-27)13-21(12-19)17-27/h4-7,19-21,24H,3,8-17H2,1-2H3/t19?,20?,21?,24-,27?/m0/s1
InChIKeyBAXABKWRVVJNBD-ULCRDSCMSA-N
MW468.59 g/mol
LogP3.94
Rot. Bonds9

About N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide

N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide (PubChem CID 51399934) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
PubChem CID51399934
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
SMILESCCCOc1ccc(N2C(=O)C[C@H](N(CCOC34CC5CC(CC(C5)C3)C4)C(C)=O)C2=O)cc1
InChIInChI=1S/C27H36N2O5/c1-3-9-33-23-6-4-22(5-7-23)29-25(31)14-24(26(29)32)28(18(2)30)8-10-34-27-15-19-11-20(16-27)13-21(12-19)17-27/h4-7,19-21,24H,3,8-17H2,1-2H3/t19?,20?,21?,24-,27?/m0/s1
InChIKeyBAXABKWRVVJNBD-ULCRDSCMSA-N
XLogP3.94
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide (CID 51399934) is N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide is CCCOc1ccc(N2C(=O)C[C@H](N(CCOC34CC5CC(CC(C5)C3)C4)C(C)=O)C2=O)cc1.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is BAXABKWRVVJNBD-ULCRDSCMSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-3-9-33-23-6-4-22(5-7-23)29-25(31)14-24(26(29)32)28(18(2)30)8-10-34-27-15-19-11-20(16-27)13-21(12-19)17-27/h4-7,19-21,24H,3,8-17H2,1-2H3/t19?,20?,21?,24-,27?/m0/s1.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide?
N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 468.59 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 51399934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).