ethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate

C21H27NO4 — CID 102293744

IUPACethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](C(=O)N2CCCCC2)[C@H]1COCc1ccccc1
InChIInChI=1S/C21H27NO4/c1-2-26-21(24)18-13-17(20(23)22-11-7-4-8-12-22)19(18)15-25-14-16-9-5-3-6-10-16/h3,5-6,9-10,13,17,19H,2,4,7-8,11-12,14-15H2,1H3/t17-,19+/m0/s1
InChIKeyLBKZACPIKVRJQN-PKOBYXMFSA-N
MW357.45 g/mol
LogP2.95
Rot. Bonds7

About ethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate

ethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate (PubChem CID 102293744) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate
PubChem CID102293744
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nameethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](C(=O)N2CCCCC2)[C@H]1COCc1ccccc1
InChIInChI=1S/C21H27NO4/c1-2-26-21(24)18-13-17(20(23)22-11-7-4-8-12-22)19(18)15-25-14-16-9-5-3-6-10-16/h3,5-6,9-10,13,17,19H,2,4,7-8,11-12,14-15H2,1H3/t17-,19+/m0/s1
InChIKeyLBKZACPIKVRJQN-PKOBYXMFSA-N
XLogP2.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate (CID 102293744) is ethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate is CCOC(=O)C1=C[C@H](C(=O)N2CCCCC2)[C@H]1COCc1ccccc1.
What is the InChIKey of ethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate?
The InChIKey is LBKZACPIKVRJQN-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H27NO4/c1-2-26-21(24)18-13-17(20(23)22-11-7-4-8-12-22)19(18)15-25-14-16-9-5-3-6-10-16/h3,5-6,9-10,13,17,19H,2,4,7-8,11-12,14-15H2,1H3/t17-,19+/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate?
ethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(phenylmethoxymethyl)-3-(piperidine-1-carbonyl)cyclobutene-1-carboxylate is sourced from PubChem (CID 102293744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).