ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate

C16H29NO3S — CID 79646481

IUPACethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCC(SC2CCOCC2)C1
InChIInChI=1S/C16H29NO3S/c1-3-9-17-16(15(18)20-4-2)8-5-14(12-16)21-13-6-10-19-11-7-13/h13-14,17H,3-12H2,1-2H3
InChIKeyDETINMSIINMCAT-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.75
Rot. Bonds7

About ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate

ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate (PubChem CID 79646481) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
PubChem CID79646481
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Nameethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCC(SC2CCOCC2)C1
InChIInChI=1S/C16H29NO3S/c1-3-9-17-16(15(18)20-4-2)8-5-14(12-16)21-13-6-10-19-11-7-13/h13-14,17H,3-12H2,1-2H3
InChIKeyDETINMSIINMCAT-UHFFFAOYSA-N
XLogP2.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
CID 107756248
ethyl 3-(oxolan-3-ylmethoxy)-1-(propylamino)cyclopentane-1-carboxylate
CID 79646705
ethyl 4-methyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60796516
ethyl 3-(dimethylamino)-1-(propylamino)cyclopentane-1-carboxylate
CID 79649561
ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60797035
ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64755728
ethyl 1-(ethylamino)-3-methylsulfanylcyclopentane-1-carboxylate
CID 79653865
ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate
CID 79637630
ethyl 3-(3,3-dimethylbutoxy)-1-(propylamino)cyclopentane-1-carboxylate
CID 79644709
ethyl 1-(propylamino)cycloheptane-1-carboxylate
CID 60796518
ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate
CID 107755552
ethyl 1-(propylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclopentane-1-carboxylate
CID 79644712

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate (CID 79646481) is ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate is CCCNC1(C(=O)OCC)CCC(SC2CCOCC2)C1.
What is the InChIKey of ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate?
The InChIKey is DETINMSIINMCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-3-9-17-16(15(18)20-4-2)8-5-14(12-16)21-13-6-10-19-11-7-13/h13-14,17H,3-12H2,1-2H3.
What are the key properties of ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate?
ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate has a molecular weight of 315.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79646481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).