methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate

C16H31NO4 — CID 106666862

IUPACmethyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC1CCOCCC(C)(C)OC
InChIInChI=1S/C16H31NO4/c1-15(2,20-5)10-12-21-11-8-13-7-6-9-16(13,17-3)14(18)19-4/h13,17H,6-12H2,1-5H3
InChIKeyKFPSGTOQMXSEJM-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.14
Rot. Bonds9

About methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate

methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate (PubChem CID 106666862) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
PubChem CID106666862
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Namemethyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC1CCOCCC(C)(C)OC
InChIInChI=1S/C16H31NO4/c1-15(2,20-5)10-12-21-11-8-13-7-6-9-16(13,17-3)14(18)19-4/h13,17H,6-12H2,1-5H3
InChIKeyKFPSGTOQMXSEJM-UHFFFAOYSA-N
XLogP2.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.14
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

methyl 1-(methylamino)-2-(2-pentoxyethyl)cyclopentane-1-carboxylate
CID 79587746
ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79587367
methyl 1-(methylamino)-2-[2-(oxolan-3-ylmethoxy)ethyl]cyclopentane-1-carboxylate
CID 79571672
methyl 1-(methylamino)-2-[2-(oxan-4-ylmethoxy)ethyl]cyclopentane-1-carboxylate
CID 79587507
methyl 2-(2-cyclohexyloxyethyl)-1-(methylamino)cyclopentane-1-carboxylate
CID 79581318
ethyl 1-(methylamino)-2-(2-propoxyethyl)cyclopentane-1-carboxylate
CID 79588199
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
1-(methylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid
CID 79581399
methyl 1-(methylamino)-2-(2-pentan-2-yloxyethyl)cyclopentane-1-carboxylate
CID 102984407
ethyl 1-(methylamino)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentane-1-carboxylate
CID 79571539
2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79588315

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate (CID 106666862) is methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate is CNC1(C(=O)OC)CCCC1CCOCCC(C)(C)OC.
What is the InChIKey of methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The InChIKey is KFPSGTOQMXSEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-15(2,20-5)10-12-21-11-8-13-7-6-9-16(13,17-3)14(18)19-4/h13,17H,6-12H2,1-5H3.
What are the key properties of methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 106666862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).