methyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate

C16H29NO4S — CID 10664269

IUPACmethyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate
SMILESCCOC(=O)CCSC(CCC(=O)OC)CN1CCCCC1
InChIInChI=1S/C16H29NO4S/c1-3-21-16(19)9-12-22-14(7-8-15(18)20-2)13-17-10-5-4-6-11-17/h14H,3-13H2,1-2H3
InChIKeyBBHLDVLJFXJUNB-UHFFFAOYSA-N
MW331.48 g/mol
LogP2.48
Rot. Bonds10

About methyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate

methyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate (PubChem CID 10664269) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is methyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate.

Molecular Properties

Compound Namemethyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate
PubChem CID10664269
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Namemethyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate
SMILESCCOC(=O)CCSC(CCC(=O)OC)CN1CCCCC1
InChIInChI=1S/C16H29NO4S/c1-3-21-16(19)9-12-22-14(7-8-15(18)20-2)13-17-10-5-4-6-11-17/h14H,3-13H2,1-2H3
InChIKeyBBHLDVLJFXJUNB-UHFFFAOYSA-N
XLogP2.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(azocan-1-yl)-3-hydroxybutanoate
CID 82777815
ethyl 4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoate
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ethyl 4-piperidin-1-ylpentanoate
CID 67188448
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
4-O-ethyl 1-O-methyl butanedioate
CID 522068
methyl (10R)-10-hydroxy-11-piperidin-1-ylundecanoate
CID 7182410
ethyl 2-(azocan-1-yl)acetate
CID 25219274
ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate
CID 15906003
methyl 3-piperidin-1-ylpropanoate;hydrochloride
CID 22077061
ethyl 3-(difluoromethylsulfanyl)propanoate
CID 175669295
ethyl 3-(2-pyrrolidin-1-ylethylamino)propanoate
CID 46318531
methyl 4-(azocan-1-yl)butanoate
CID 43377737

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate?
The IUPAC name of methyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate (CID 10664269) is methyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate.
What is the SMILES notation for methyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate?
The canonical SMILES for methyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate is CCOC(=O)CCSC(CCC(=O)OC)CN1CCCCC1.
What is the InChIKey of methyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate?
The InChIKey is BBHLDVLJFXJUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4S/c1-3-21-16(19)9-12-22-14(7-8-15(18)20-2)13-17-10-5-4-6-11-17/h14H,3-13H2,1-2H3.
What are the key properties of methyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate?
methyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate has a molecular weight of 331.48 g/mol, XLogP of 2.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-ethoxy-3-oxopropyl)sulfanyl-5-piperidin-1-ylpentanoate is sourced from PubChem (CID 10664269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).