tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate

C13H23NO5 — CID 86657808

IUPACtert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate
SMILESCOCO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C=O
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(16)14-6-5-10(8-15)11(7-14)18-9-17-4/h8,10-11H,5-7,9H2,1-4H3/t10-,11+/m0/s1
InChIKeyMRORSKKSFKGLQN-WDEREUQCSA-N
MW273.33 g/mol
LogP1.43
Rot. Bonds4

About tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate

tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate (PubChem CID 86657808) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate
PubChem CID86657808
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nametert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate
SMILESCOCO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C=O
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(16)14-6-5-10(8-15)11(7-14)18-9-17-4/h8,10-11H,5-7,9H2,1-4H3/t10-,11+/m0/s1
InChIKeyMRORSKKSFKGLQN-WDEREUQCSA-N
XLogP1.43
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4R)-3-azido-4-(methoxymethoxy)piperidine-1-carboxylate
CID 118329695
tert-butyl 3-(methoxymethyl)pyrrolidine-1-carboxylate;ethane;formic acid
CID 144976953
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
CID 97289468
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
CID 143706686
2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
CID 35549272
tert-butyl (3R,4S)-4-amino-3-ethoxypiperidine-1-carboxylate
CID 86648467
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate
CID 174479814
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate (CID 86657808) is tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate is COCO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C=O.
What is the InChIKey of tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate?
The InChIKey is MRORSKKSFKGLQN-WDEREUQCSA-N. The full InChI is InChI=1S/C13H23NO5/c1-13(2,3)19-12(16)14-6-5-10(8-15)11(7-14)18-9-17-4/h8,10-11H,5-7,9H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate?
tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 86657808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).