tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate

C17H33N3O4 — CID 130163280

IUPACtert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCCNC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H33N3O4/c1-16(2,3)23-14(21)19-10-7-9-18-13-8-11-20(12-13)15(22)24-17(4,5)6/h13,18H,7-12H2,1-6H3,(H,19,21)
InChIKeyWVXDKCYBALLCDD-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate (PubChem CID 130163280) has the molecular formula C17H33N3O4 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate
PubChem CID130163280
Molecular FormulaC17H33N3O4
Molecular Weight343.47 g/mol
Exact Mass343.25
IUPAC Nametert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCCNC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H33N3O4/c1-16(2,3)23-14(21)19-10-7-9-18-13-8-11-20(12-13)15(22)24-17(4,5)6/h13,18H,7-12H2,1-6H3,(H,19,21)
InChIKeyWVXDKCYBALLCDD-UHFFFAOYSA-N
XLogP2.50
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(5-hydroxypentylamino)pyrrolidine-1-carboxylate
CID 107302933
tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate
CID 103820828
tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate
CID 97236036
tert-butyl 3-(4-hydroxybutylamino)piperidine-1-carboxylate
CID 106840867
tert-butyl (3R)-3-(2-piperidin-1-ylethylamino)pyrrolidine-1-carboxylate
CID 97056058
tert-butyl 4-(4-methylpentylamino)piperidine-1-carboxylate
CID 61044256
tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 167013141
tert-butyl 3-[2-(2-amino-2-oxoethoxy)ethylamino]pyrrolidine-1-carboxylate
CID 106235434
tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate
CID 164579167
tert-butyl 3-(6-hydroxyhexylamino)piperidine-1-carboxylate
CID 103949538
tert-butyl 3-[(2-fluoro-2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 84710216
tert-butyl 4-(4-hydroxypentylamino)piperidine-1-carboxylate
CID 107267903

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate (CID 130163280) is tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NCCCNC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate?
The InChIKey is WVXDKCYBALLCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O4/c1-16(2,3)23-14(21)19-10-7-9-18-13-8-11-20(12-13)15(22)24-17(4,5)6/h13,18H,7-12H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130163280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).