3-aminopiperidin-4-ol;benzyl carbonochloridate

C13H19ClN2O3 — CID 175289622

IUPAC3-aminopiperidin-4-ol;benzyl carbonochloridate
SMILESNC1CNCCC1O.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C8H7ClO2.C5H12N2O/c9-8(10)11-6-7-4-2-1-3-5-7;6-4-3-7-2-1-5(4)8/h1-5H,6H2;4-5,7-8H,1-3,6H2
InChIKeyVLQAMFTZKDTEPV-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.23
Rot. Bonds2

About 3-aminopiperidin-4-ol;benzyl carbonochloridate

3-aminopiperidin-4-ol;benzyl carbonochloridate (PubChem CID 175289622) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-aminopiperidin-4-ol;benzyl carbonochloridate.

Molecular Properties

Compound Name3-aminopiperidin-4-ol;benzyl carbonochloridate
PubChem CID175289622
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name3-aminopiperidin-4-ol;benzyl carbonochloridate
SMILESNC1CNCCC1O.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C8H7ClO2.C5H12N2O/c9-8(10)11-6-7-4-2-1-3-5-7;6-4-3-7-2-1-5(4)8/h1-5H,6H2;4-5,7-8H,1-3,6H2
InChIKeyVLQAMFTZKDTEPV-UHFFFAOYSA-N
XLogP1.23
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azetidine-3-carbonyl chloride;benzyl carbonochloridate
CID 175294608
benzyl carbonochloridate
CID 10387
benzyl N-[(3S,4R)-3-aminopiperidin-4-yl]carbamate
CID 118048951
4-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 174621370
benzyl 2-amino-2-pyrrolidin-3-ylacetate
CID 71302808
benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine
CID 158673832
benzyl carbonochloridate;toluene
CID 86663382
benzyl N-(3-azabicyclo[4.1.0]heptan-7-yl)carbamate
CID 117045629
phenylmethoxycarbonylamino pyrrolidine-3-carboxylate
CID 175425879
[4-(carbonochloridoyloxymethyl)phenyl]methyl carbonochloridate
CID 19028303
benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
CID 168885230
benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634254

Frequently Asked Questions

What is the IUPAC name of 3-aminopiperidin-4-ol;benzyl carbonochloridate?
The IUPAC name of 3-aminopiperidin-4-ol;benzyl carbonochloridate (CID 175289622) is 3-aminopiperidin-4-ol;benzyl carbonochloridate.
What is the SMILES notation for 3-aminopiperidin-4-ol;benzyl carbonochloridate?
The canonical SMILES for 3-aminopiperidin-4-ol;benzyl carbonochloridate is NC1CNCCC1O.O=C(Cl)OCc1ccccc1.
What is the InChIKey of 3-aminopiperidin-4-ol;benzyl carbonochloridate?
The InChIKey is VLQAMFTZKDTEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2.C5H12N2O/c9-8(10)11-6-7-4-2-1-3-5-7;6-4-3-7-2-1-5(4)8/h1-5H,6H2;4-5,7-8H,1-3,6H2.
What are the key properties of 3-aminopiperidin-4-ol;benzyl carbonochloridate?
3-aminopiperidin-4-ol;benzyl carbonochloridate has a molecular weight of 286.76 g/mol, XLogP of 1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopiperidin-4-ol;benzyl carbonochloridate is sourced from PubChem (CID 175289622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).