3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate

C12H21NO4 — CID 115536035

IUPAC3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)OC(C)C)C1
InChIInChI=1S/C12H21NO4/c1-4-16-11(14)10-6-5-7-13(8-10)12(15)17-9(2)3/h9-10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyTYLKGJHPMMSLPP-JTQLQIEISA-N
MW243.30 g/mol
LogP1.81
Rot. Bonds3

About 3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate

3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate (PubChem CID 115536035) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate
PubChem CID115536035
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)OC(C)C)C1
InChIInChI=1S/C12H21NO4/c1-4-16-11(14)10-6-5-7-13(8-10)12(15)17-9(2)3/h9-10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyTYLKGJHPMMSLPP-JTQLQIEISA-N
XLogP1.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874
(3R)-1-propan-2-yloxycarbonylpiperidine-3-carboxylic acid
CID 81119636
ethyl 1-[(2R)-2-aminopropanoyl]piperidine-3-carboxylate;hydrochloride
CID 120872698
ethyl 1-[(2R)-2-amino-3-methylbutanoyl]piperidine-3-carboxylate
CID 79011559
ethyl (3S)-1-(diethylcarbamoyl)piperidine-3-carboxylate
CID 7378827
ethyl 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylate
CID 61149152
ethyl 1-[(2S)-2-aminobutanoyl]piperidine-3-carboxylate
CID 79025048
ethyl 1-[2-(carbamoylamino)propanoyl]piperidine-3-carboxylate
CID 43404443
propan-2-yl 3-(dimethylcarbamoyl)piperidine-1-carboxylate
CID 177326825
ethyl 1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 4778007
ethyl 1-(2-amino-2-ethylbutanoyl)piperidine-3-carboxylate
CID 79810016
ethyl 1-(2-cyclopropylacetyl)piperidine-3-carboxylate
CID 43424044

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate (CID 115536035) is 3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CCCN(C(=O)OC(C)C)C1.
What is the InChIKey of 3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate?
The InChIKey is TYLKGJHPMMSLPP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-16-11(14)10-6-5-7-13(8-10)12(15)17-9(2)3/h9-10H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of 3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate?
3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate is sourced from PubChem (CID 115536035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).