ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate

C12H23NO4 — CID 115538052

IUPACethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(OC)OC)C1
InChIInChI=1S/C12H23NO4/c1-4-17-12(14)10-6-5-7-13(8-10)9-11(15-2)16-3/h10-11H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyAXKGHYHVKRHEMI-SNVBAGLBSA-N
MW245.32 g/mol
LogP0.88
Rot. Bonds6

About ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate

ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate (PubChem CID 115538052) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate
PubChem CID115538052
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(OC)OC)C1
InChIInChI=1S/C12H23NO4/c1-4-17-12(14)10-6-5-7-13(8-10)9-11(15-2)16-3/h10-11H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyAXKGHYHVKRHEMI-SNVBAGLBSA-N
XLogP0.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate
CID 28869444
ethyl 1-(2-hydroxybutyl)piperidine-3-carboxylate
CID 60885528
3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid
CID 106484520
ethyl 1-(3-amino-2-methylpropyl)piperidine-3-carboxylate
CID 63383012
ethyl 1-(3-amino-2-ethoxypropyl)piperidine-3-carboxylate
CID 63383208
ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate
CID 113330813
ethyl (3R)-1-(3-ethoxy-2-hydroxypropyl)piperidine-3-carboxylate
CID 81338320
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate
CID 44827929
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate (CID 115538052) is ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(OC)OC)C1.
What is the InChIKey of ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate?
The InChIKey is AXKGHYHVKRHEMI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-17-12(14)10-6-5-7-13(8-10)9-11(15-2)16-3/h10-11H,4-9H2,1-3H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate?
ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate is sourced from PubChem (CID 115538052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).