ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate

C12H23NO2S — CID 103089350

IUPACethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate
SMILESCCOC(=O)C(CCCSC)NCC1CC1
InChIInChI=1S/C12H23NO2S/c1-3-15-12(14)11(5-4-8-16-2)13-9-10-6-7-10/h10-11,13H,3-9H2,1-2H3
InChIKeyBGCRKLOUWUSGEQ-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.06
Rot. Bonds9

About ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate

ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate (PubChem CID 103089350) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate
PubChem CID103089350
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nameethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate
SMILESCCOC(=O)C(CCCSC)NCC1CC1
InChIInChI=1S/C12H23NO2S/c1-3-15-12(14)11(5-4-8-16-2)13-9-10-6-7-10/h10-11,13H,3-9H2,1-2H3
InChIKeyBGCRKLOUWUSGEQ-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.06
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 2-[(1-methylpiperidin-4-yl)methylamino]pentanoate
CID 83041204
ethyl 2-(cyclopropylamino)-4-methylsulfanylbutanoate
CID 60812555
ethyl 2-(oxolan-3-ylmethylamino)pentanoate
CID 79041046
ethyl 2-(2-cyclopropylethylamino)pentanoate
CID 79040275
ethyl 2-(oxan-4-ylmethylamino)butanoate
CID 64670157
methyl 2-(thian-4-ylmethylamino)hexanoate
CID 103868467
ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate
CID 54890480
methyl 2-(cyclopropylmethylamino)butanoate
CID 61001350
methyl (2R)-2-(cyclopropylmethylamino)butanoate
CID 67121985
methyl 2-(oxolan-3-ylmethylamino)hexanoate
CID 103868431
methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate
CID 103089357
ethyl 2-(ethylamino)-4-propan-2-ylsulfanylbutanoate
CID 63033263

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate?
The IUPAC name of ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate (CID 103089350) is ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate.
What is the SMILES notation for ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate?
The canonical SMILES for ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate is CCOC(=O)C(CCCSC)NCC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate?
The InChIKey is BGCRKLOUWUSGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-15-12(14)11(5-4-8-16-2)13-9-10-6-7-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate?
ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate has a molecular weight of 245.39 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate is sourced from PubChem (CID 103089350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).