2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate

C15H29NO4 — CID 103178541

IUPAC2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate
SMILESCOCCCOCCOC(=O)C1(CN)CCCCCC1
InChIInChI=1S/C15H29NO4/c1-18-9-6-10-19-11-12-20-14(17)15(13-16)7-4-2-3-5-8-15/h2-13,16H2,1H3
InChIKeyJSNRAUPAUKXYLY-UHFFFAOYSA-N
MW287.40 g/mol
LogP1.88
Rot. Bonds9

About 2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate

2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate (PubChem CID 103178541) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate.

Molecular Properties

Compound Name2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate
PubChem CID103178541
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate
SMILESCOCCCOCCOC(=O)C1(CN)CCCCCC1
InChIInChI=1S/C15H29NO4/c1-18-9-6-10-19-11-12-20-14(17)15(13-16)7-4-2-3-5-8-15/h2-13,16H2,1H3
InChIKeyJSNRAUPAUKXYLY-UHFFFAOYSA-N
XLogP1.88
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)ethyl 4-(aminomethyl)oxane-4-carboxylate
CID 104563587
2-(3-methoxypropoxy)ethyl 1-aminocyclopropane-1-carboxylate
CID 103178488
2-(2-methylpropoxy)ethyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 106447956
(3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate
CID 106666128
octyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309277
1-[2-(3-methoxypropoxy)ethyl]cyclopentane-1-carboxylic acid
CID 103181465
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864
2-(3-methoxypropoxy)ethyl 4-methylpiperidine-4-carboxylate
CID 103178608
1-[3-(2-methoxyethoxy)propyl]cyclopentane-1-carboxylic acid
CID 103410978
1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one
CID 116600634
2-(2-methoxyethoxy)ethyl 1-amino-2-methylcyclohexane-1-carboxylate
CID 104563373
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethylpyrrolidine-3-carboxylate
CID 104562939

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate?
The IUPAC name of 2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate (CID 103178541) is 2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate.
What is the SMILES notation for 2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate?
The canonical SMILES for 2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate is COCCCOCCOC(=O)C1(CN)CCCCCC1.
What is the InChIKey of 2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate?
The InChIKey is JSNRAUPAUKXYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-18-9-6-10-19-11-12-20-14(17)15(13-16)7-4-2-3-5-8-15/h2-13,16H2,1H3.
What are the key properties of 2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate?
2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropoxy)ethyl 1-(aminomethyl)cycloheptane-1-carboxylate is sourced from PubChem (CID 103178541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).