tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate

C15H30N2O3 — CID 107316734

IUPACtert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCCCCO
InChIInChI=1S/C15H30N2O3/c1-15(2,3)20-14(19)17-10-7-8-13(17)12-16-9-5-4-6-11-18/h13,16,18H,4-12H2,1-3H3
InChIKeyAASXJRUNRYUGPW-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.14
Rot. Bonds7

About tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 107316734) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID107316734
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Nametert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCCCCO
InChIInChI=1S/C15H30N2O3/c1-15(2,3)20-14(19)17-10-7-8-13(17)12-16-9-5-4-6-11-18/h13,16,18H,4-12H2,1-3H3
InChIKeyAASXJRUNRYUGPW-UHFFFAOYSA-N
XLogP2.14
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.14
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 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
CID 106633029
tert-butyl 2-[[(5-amino-5-oxopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106234160
tert-butyl 2-[(pent-4-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106220536
tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate
CID 106333070
tert-butyl 2-[[3-(diethylamino)propylamino]methyl]piperidine-1-carboxylate
CID 106632886
tert-butyl 2-[(3-ethenoxypropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636771
tert-butyl 2-[[2-(diethylamino)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106636392
tert-butyl 2-[(2-ethoxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106636992
tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106639183
tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
CID 106636188
tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106639489
tert-butyl 2-[(4-imidazol-1-ylbutylamino)methyl]pyrrolidine-1-carboxylate
CID 106638257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate (CID 107316734) is tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNCCCCCO.
What is the InChIKey of tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is AASXJRUNRYUGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-15(2,3)20-14(19)17-10-7-8-13(17)12-16-9-5-4-6-11-18/h13,16,18H,4-12H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 286.42 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107316734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).