methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate

C12H21NO4 — CID 129388862

IUPACmethyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate
SMILESCCOC(=O)CC[C@@H]1CC[C@H](C(=O)OC)CN1
InChIInChI=1S/C12H21NO4/c1-3-17-11(14)7-6-10-5-4-9(8-13-10)12(15)16-2/h9-10,13H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyUIIQYITZAOQOIK-UWVGGRQHSA-N
MW243.30 g/mol
LogP0.87
Rot. Bonds5

About methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate

methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate (PubChem CID 129388862) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate
PubChem CID129388862
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate
SMILESCCOC(=O)CC[C@@H]1CC[C@H](C(=O)OC)CN1
InChIInChI=1S/C12H21NO4/c1-3-17-11(14)7-6-10-5-4-9(8-13-10)12(15)16-2/h9-10,13H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyUIIQYITZAOQOIK-UWVGGRQHSA-N
XLogP0.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate
CID 118359809
ethyl 5-carbamoylpiperidine-2-carboxylate
CID 165453986
methyl (3R,6S)-6-methylpiperidine-3-carboxylate
CID 59277634
methyl (3S,6R)-6-methylpiperidine-3-carboxylate;hydrochloride
CID 101043498
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate
CID 67033610
methyl 6-cyclopropylpiperidine-3-carboxylate
CID 83915093
ethyl 2-[(2S,5S)-5-methylpiperidin-2-yl]acetate
CID 129410961
methyl 4-[[(4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 142151920
ethyl (2S,4S)-4-(2-cyclopropyl-2-oxoethyl)pyrrolidine-2-carboxylate
CID 59628502
acetic acid;methyl 6-methylpiperidine-3-carboxylate
CID 154942915
methyl 5-carbamoylpiperidine-2-carboxylate
CID 130740109

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate (CID 129388862) is methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate is CCOC(=O)CC[C@@H]1CC[C@H](C(=O)OC)CN1.
What is the InChIKey of methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate?
The InChIKey is UIIQYITZAOQOIK-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-17-11(14)7-6-10-5-4-9(8-13-10)12(15)16-2/h9-10,13H,3-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate?
methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate is sourced from PubChem (CID 129388862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).