2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C25H33NO4 — CID 24649931

IUPAC2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cccc(OCCOC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H33NO4/c1-17-4-2-5-21(10-17)29-8-9-30-23(27)22-6-3-7-26(22)24(28)25-14-18-11-19(15-25)13-20(12-18)16-25/h2,4-5,10,18-20,22H,3,6-9,11-16H2,1H3
InChIKeyWXKRPLNWFCEMDB-UHFFFAOYSA-N
MW411.54 g/mol
LogP4.12
Rot. Bonds6

About 2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 24649931) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID24649931
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cccc(OCCOC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H33NO4/c1-17-4-2-5-21(10-17)29-8-9-30-23(27)22-6-3-7-26(22)24(28)25-14-18-11-19(15-25)13-20(12-18)16-25/h2,4-5,10,18-20,22H,3,6-9,11-16H2,1H3
InChIKeyWXKRPLNWFCEMDB-UHFFFAOYSA-N
XLogP4.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55828983
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55401881
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46794321
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55373239
(2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 33106317
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55481645
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55479377
1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80678341
2-(3-methylphenoxy)ethyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978895
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55561865
oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 78769421

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 24649931) is 2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is Cc1cccc(OCCOC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is WXKRPLNWFCEMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-17-4-2-5-21(10-17)29-8-9-30-23(27)22-6-3-7-26(22)24(28)25-14-18-11-19(15-25)13-20(12-18)16-25/h2,4-5,10,18-20,22H,3,6-9,11-16H2,1H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 24649931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).