tert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate

C14H28N2O2 — CID 103259516

IUPACtert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate
SMILESCC(CNCCC(=O)OC(C)(C)C)N1CCCC1
InChIInChI=1S/C14H28N2O2/c1-12(16-9-5-6-10-16)11-15-8-7-13(17)18-14(2,3)4/h12,15H,5-11H2,1-4H3
InChIKeyVTUIHGDCHCZVPD-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.79
Rot. Bonds6

About tert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate

tert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate (PubChem CID 103259516) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is tert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate
PubChem CID103259516
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Nametert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate
SMILESCC(CNCCC(=O)OC(C)(C)C)N1CCCC1
InChIInChI=1S/C14H28N2O2/c1-12(16-9-5-6-10-16)11-15-8-7-13(17)18-14(2,3)4/h12,15H,5-11H2,1-4H3
InChIKeyVTUIHGDCHCZVPD-UHFFFAOYSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
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 N-[(2R)-2-pyrrolidin-1-ylpropyl]carbamate
CID 174442745
2-methyl-4-(2-piperidin-1-ylpropylamino)butan-2-ol
CID 79361764
methyl 2,2-dimethyl-3-(2-piperidin-1-ylpropylamino)propanoate
CID 79623548
tert-butyl 3-[(3-hydroxy-2-methylbutan-2-yl)amino]propanoate
CID 103266680
tert-butyl 3-[2-[methyl(propan-2-yl)amino]ethylamino]propanoate
CID 103249343
tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate
CID 103244424
3-(ethylamino)-N-(2-piperidin-1-ylpropyl)propanamide
CID 62836646
tert-butyl 3-(propylamino)propanoate;ethane
CID 143325364
tert-butyl N-[3-(2-pyrrolidin-1-ylpropylamino)cyclopentyl]carbamate
CID 103816674
N-(3-methoxypropyl)-2-pyrrolidin-1-ylpropan-1-amine
CID 62556427
tert-butyl 3-(7-methyloctylamino)propanoate
CID 114004290
3-(tert-butylamino)-N-(2-piperidin-1-ylpropyl)propanamide
CID 54899224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate?
The IUPAC name of tert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate (CID 103259516) is tert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate?
The canonical SMILES for tert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate is CC(CNCCC(=O)OC(C)(C)C)N1CCCC1.
What is the InChIKey of tert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate?
The InChIKey is VTUIHGDCHCZVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-12(16-9-5-6-10-16)11-15-8-7-13(17)18-14(2,3)4/h12,15H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate?
tert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate has a molecular weight of 256.39 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-pyrrolidin-1-ylpropylamino)propanoate is sourced from PubChem (CID 103259516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).