tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate

C15H26N2O2 — CID 106639489

IUPACtert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC#CCCNCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O2/c1-5-6-7-10-16-12-13-9-8-11-17(13)14(18)19-15(2,3)4/h13,16H,7-12H2,1-4H3
InChIKeyPXAWNCWLCSBVSI-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.39
Rot. Bonds4

About tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106639489) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID106639489
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Nametert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC#CCCNCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O2/c1-5-6-7-10-16-12-13-9-8-11-17(13)14(18)19-15(2,3)4/h13,16H,7-12H2,1-4H3
InChIKeyPXAWNCWLCSBVSI-UHFFFAOYSA-N
XLogP2.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(pent-4-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106220536
tert-butyl 2-[[2-(diethylamino)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106636392
tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
CID 107316734
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-[[(5-amino-5-oxopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106234160
tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
CID 106633029
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106427113
tert-butyl 2-[(3-methylbutylamino)methyl]piperidine-1-carboxylate
CID 106632857
tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate
CID 106633105
tert-butyl 2-[[2-(2-methylpropoxy)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106639475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate (CID 106639489) is tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate is CC#CCCNCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is PXAWNCWLCSBVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-5-6-7-10-16-12-13-9-8-11-17(13)14(18)19-15(2,3)4/h13,16H,7-12H2,1-4H3.
What are the key properties of tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106639489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).