tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate

C26H49BrN2O5 — CID 160709457

IUPACtert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCBr)CC1.CC(C)(C)OC(=O)N1CCC(CCCO)CC1
InChIInChI=1S/C13H24BrNO2.C13H25NO3/c1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14;1-13(2,3)17-12(16)14-8-6-11(7-9-14)5-4-10-15/h11H,4-10H2,1-3H3;11,15H,4-10H2,1-3H3
InChIKeyRRQUYAXSWGLHCJ-UHFFFAOYSA-N
MW549.59 g/mol
LogP6.21
Rot. Bonds6

About tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate

tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate (PubChem CID 160709457) has the molecular formula C26H49BrN2O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate
PubChem CID160709457
Molecular FormulaC26H49BrN2O5
Molecular Weight549.59 g/mol
Exact Mass548.28
IUPAC Nametert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCBr)CC1.CC(C)(C)OC(=O)N1CCC(CCCO)CC1
InChIInChI=1S/C13H24BrNO2.C13H25NO3/c1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14;1-13(2,3)17-12(16)14-8-6-11(7-9-14)5-4-10-15/h11H,4-10H2,1-3H3;11,15H,4-10H2,1-3H3
InChIKeyRRQUYAXSWGLHCJ-UHFFFAOYSA-N
XLogP6.21
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
CID 170900277
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
ethane;propan-2-yl 4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 143188885
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 4-(3-hydroxy-2-oxopropyl)piperidine-1-carboxylate
CID 90046892
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl 4-[(4Z)-4-amino-4-hydroxyiminobutyl]piperidine-1-carboxylate
CID 167508378
tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate
CID 68522837
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-(3,3-dibromoprop-2-enyl)piperidine-1-carboxylate
CID 15503387
tert-butyl 4-[5-tri(propan-2-yl)silylpent-4-ynyl]piperidine-1-carboxylate
CID 178018979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate (CID 160709457) is tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCBr)CC1.CC(C)(C)OC(=O)N1CCC(CCCO)CC1.
What is the InChIKey of tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate?
The InChIKey is RRQUYAXSWGLHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO2.C13H25NO3/c1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14;1-13(2,3)17-12(16)14-8-6-11(7-9-14)5-4-10-15/h11H,4-10H2,1-3H3;11,15H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate?
tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate has a molecular weight of 549.59 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 160709457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).