tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate

C16H32N2O3 — CID 115703001

IUPACtert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate
SMILESCCC(O)CCNCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N2O3/c1-5-14(19)8-9-17-11-13-7-6-10-18(12-13)15(20)21-16(2,3)4/h13-14,17,19H,5-12H2,1-4H3
InChIKeyPPUAONCHHNNBAK-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.38
Rot. Bonds6

About tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate (PubChem CID 115703001) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate
PubChem CID115703001
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Nametert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate
SMILESCCC(O)CCNCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N2O3/c1-5-14(19)8-9-17-11-13-7-6-10-18(12-13)15(20)21-16(2,3)4/h13-14,17,19H,5-12H2,1-4H3
InChIKeyPPUAONCHHNNBAK-UHFFFAOYSA-N
XLogP2.38
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 3-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate
CID 103778446
tert-butyl 3-[[(2-hydroxy-3-methylbutyl)amino]methyl]piperidine-1-carboxylate
CID 111434433
tert-butyl 3-[(2-methylbutanoylamino)methyl]piperidine-1-carboxylate
CID 60618286
tert-butyl 3-[[2-[ethyl(propyl)amino]ethylamino]methyl]piperidine-1-carboxylate
CID 103720766
tert-butyl 3-[(2,2,3,3-tetrafluoropropylamino)methyl]piperidine-1-carboxylate
CID 103529632
tert-butyl 3-[(4-methylsulfanylbutylamino)methyl]piperidine-1-carboxylate
CID 115639323
tert-butyl 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]piperidine-1-carboxylate
CID 104857530
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 103745414
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate (CID 115703001) is tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate is CCC(O)CCNCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate?
The InChIKey is PPUAONCHHNNBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-5-14(19)8-9-17-11-13-7-6-10-18(12-13)15(20)21-16(2,3)4/h13-14,17,19H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate has a molecular weight of 300.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 115703001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).