ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate

C16H31NO2S — CID 107756248

IUPACethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCC(SCCC(C)C)C1
InChIInChI=1S/C16H31NO2S/c1-5-10-17-16(15(18)19-6-2)9-7-14(12-16)20-11-8-13(3)4/h13-14,17H,5-12H2,1-4H3
InChIKeyVUTIBKQZCLECFC-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.62
Rot. Bonds9

About ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate

ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate (PubChem CID 107756248) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
PubChem CID107756248
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Nameethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCC(SCCC(C)C)C1
InChIInChI=1S/C16H31NO2S/c1-5-10-17-16(15(18)19-6-2)9-7-14(12-16)20-11-8-13(3)4/h13-14,17H,5-12H2,1-4H3
InChIKeyVUTIBKQZCLECFC-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(ethylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate
CID 107756300
ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate
CID 107755552
ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
CID 79646481
ethyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclopentane-1-carboxylate
CID 79656004
1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid
CID 107756199
ethyl 1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carboxylate
CID 79638188
ethyl 4-methyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60796516
[3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentyl]methanol
CID 107764868
ethyl 3-(dimethylamino)-1-(propylamino)cyclopentane-1-carboxylate
CID 79649561
ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60797035
ethyl 1-(propylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclopentane-1-carboxylate
CID 79644712
methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate
CID 107756279

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate (CID 107756248) is ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate is CCCNC1(C(=O)OCC)CCC(SCCC(C)C)C1.
What is the InChIKey of ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate?
The InChIKey is VUTIBKQZCLECFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-5-10-17-16(15(18)19-6-2)9-7-14(12-16)20-11-8-13(3)4/h13-14,17H,5-12H2,1-4H3.
What are the key properties of ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate?
ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate has a molecular weight of 301.50 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 107756248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).