tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate

C16H31N3O3 — CID 103723630

IUPACtert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate
SMILESCC(CC1CCCN1C(=O)OC(C)(C)C)NCCCC(N)=O
InChIInChI=1S/C16H31N3O3/c1-12(18-9-5-8-14(17)20)11-13-7-6-10-19(13)15(21)22-16(2,3)4/h12-13,18H,5-11H2,1-4H3,(H2,17,20)
InChIKeyHQVCHYBCKPKFCF-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.02
Rot. Bonds7

About tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate (PubChem CID 103723630) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate
PubChem CID103723630
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate
SMILESCC(CC1CCCN1C(=O)OC(C)(C)C)NCCCC(N)=O
InChIInChI=1S/C16H31N3O3/c1-12(18-9-5-8-14(17)20)11-13-7-6-10-19(13)15(21)22-16(2,3)4/h12-13,18H,5-11H2,1-4H3,(H2,17,20)
InChIKeyHQVCHYBCKPKFCF-UHFFFAOYSA-N
XLogP2.02
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.02
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-[2-(2-aminoethylamino)propyl]pyrrolidine-1-carboxylate
CID 79540794
tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate
CID 103723964
tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate
CID 106220705
tert-butyl 2-[2-(2-ethoxyethylamino)propyl]pyrrolidine-1-carboxylate
CID 79537441
tert-butyl 2-[2-(2-hydroxypropylamino)propyl]pyrrolidine-1-carboxylate
CID 79540136
tert-butyl 2-[2-[[(E)-pent-3-enyl]amino]propyl]piperidine-1-carboxylate
CID 104861282
tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate
CID 103723939
tert-butyl 2-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]propyl]piperidine-1-carboxylate
CID 103723958
tert-butyl 2-[2-(1-cyclopropylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244471
tert-butyl 2-[2-(3-methylbutan-2-ylamino)propyl]piperidine-1-carboxylate
CID 103723941
tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate
CID 79537473
tert-butyl 2-[2-(2-prop-2-enylsulfanylethylamino)propyl]pyrrolidine-1-carboxylate
CID 104871450

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate (CID 103723630) is tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate is CC(CC1CCCN1C(=O)OC(C)(C)C)NCCCC(N)=O.
What is the InChIKey of tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate?
The InChIKey is HQVCHYBCKPKFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-12(18-9-5-8-14(17)20)11-13-7-6-10-19(13)15(21)22-16(2,3)4/h12-13,18H,5-11H2,1-4H3,(H2,17,20).
What are the key properties of tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103723630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).