ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate

C17H33NO3 — CID 79587367

IUPACethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC1CCOCCC(C)(C)C
InChIInChI=1S/C17H33NO3/c1-6-21-15(19)17(18-5)10-7-8-14(17)9-12-20-13-11-16(2,3)4/h14,18H,6-13H2,1-5H3
InChIKeyMRNVZDQFUWXIRP-UHFFFAOYSA-N
MW299.45 g/mol
LogP3.15
Rot. Bonds8

About ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate

ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate (PubChem CID 79587367) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
PubChem CID79587367
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Nameethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC1CCOCCC(C)(C)C
InChIInChI=1S/C17H33NO3/c1-6-21-15(19)17(18-5)10-7-8-14(17)9-12-20-13-11-16(2,3)4/h14,18H,6-13H2,1-5H3
InChIKeyMRNVZDQFUWXIRP-UHFFFAOYSA-N
XLogP3.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(methylamino)-2-(2-propoxyethyl)cyclopentane-1-carboxylate
CID 79588199
ethyl 1-(methylamino)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentane-1-carboxylate
CID 79571539
methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 106666862
2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79588315
ethyl 1-(methylamino)-2-[2-(oxan-4-yloxy)ethyl]cyclopentane-1-carboxylate
CID 79567356
methyl 1-(methylamino)-2-(2-pentoxyethyl)cyclopentane-1-carboxylate
CID 79587746
2-[2-(2-cyclopropylethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxamide
CID 106204227
1-(methylamino)-2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]cyclopentane-1-carboxylic acid
CID 115942606
ethyl 1-(methylamino)-2-[2-(2-methylpyrrolidin-1-yl)ethyl]cyclopentane-1-carboxylate
CID 79577573
ethyl 2-methyl-1-(methylamino)cyclopentane-1-carboxylate
CID 65045182
1-(methylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid
CID 79581399
1-(aminomethyl)-2-[2-(3,3-dimethylbutoxy)ethyl]cyclopentan-1-ol
CID 79586556

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate (CID 79587367) is ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate is CCOC(=O)C1(NC)CCCC1CCOCCC(C)(C)C.
What is the InChIKey of ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The InChIKey is MRNVZDQFUWXIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-6-21-15(19)17(18-5)10-7-8-14(17)9-12-20-13-11-16(2,3)4/h14,18H,6-13H2,1-5H3.
What are the key properties of ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate has a molecular weight of 299.45 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79587367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).