ethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate

C12H20BrNO4 — CID 95473730

IUPACethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@@H](OC)[C@H]1CC(=O)CBr
InChIInChI=1S/C12H20BrNO4/c1-3-18-12(16)14-6-4-5-11(17-2)10(14)7-9(15)8-13/h10-11H,3-8H2,1-2H3/t10-,11-/m1/s1
InChIKeyWWPBKNRTGKNWSZ-GHMZBOCLSA-N
MW322.20 g/mol
LogP1.98
Rot. Bonds5

About ethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate

ethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate (PubChem CID 95473730) has the molecular formula C12H20BrNO4 and a molecular weight of 322.20 g/mol. Its IUPAC name is ethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate
PubChem CID95473730
Molecular FormulaC12H20BrNO4
Molecular Weight322.20 g/mol
Exact Mass321.06
IUPAC Nameethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@@H](OC)[C@H]1CC(=O)CBr
InChIInChI=1S/C12H20BrNO4/c1-3-18-12(16)14-6-4-5-11(17-2)10(14)7-9(15)8-13/h10-11H,3-8H2,1-2H3/t10-,11-/m1/s1
InChIKeyWWPBKNRTGKNWSZ-GHMZBOCLSA-N
XLogP1.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethoxypyrrolidine-1-carboxylate
CID 10976224
ethyl 2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 23251970
prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate
CID 21279244
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
ethyl (2S)-2-ethoxypiperidine-1-carboxylate
CID 92983244
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884
2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid
CID 134872683
ethyl 2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 60700666
prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate
CID 14699332
ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
CID 118303128
ethyl (2S)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 56933985
ethyl 2-(2-aminoacetyl)azepane-1-carboxylate
CID 115006837

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate (CID 95473730) is ethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate is CCOC(=O)N1CCC[C@@H](OC)[C@H]1CC(=O)CBr.
What is the InChIKey of ethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate?
The InChIKey is WWPBKNRTGKNWSZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H20BrNO4/c1-3-18-12(16)14-6-4-5-11(17-2)10(14)7-9(15)8-13/h10-11H,3-8H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate?
ethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate has a molecular weight of 322.20 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 95473730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).