tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate

C18H32N2O2 — CID 106226159

IUPACtert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate
SMILESC#CC(CCC)NC(C)CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O2/c1-7-10-15(8-2)19-14(3)13-16-11-9-12-20(16)17(21)22-18(4,5)6/h2,14-16,19H,7,9-13H2,1,3-6H3
InChIKeyPKTBPMQCYJCEJL-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.56
Rot. Bonds6

About tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate (PubChem CID 106226159) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate
PubChem CID106226159
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Nametert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate
SMILESC#CC(CCC)NC(C)CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O2/c1-7-10-15(8-2)19-14(3)13-16-11-9-12-20(16)17(21)22-18(4,5)6/h2,14-16,19H,7,9-13H2,1,3-6H3
InChIKeyPKTBPMQCYJCEJL-UHFFFAOYSA-N
XLogP3.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 106226649
tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate
CID 114415063
tert-butyl 2-[2-(3-methylbutan-2-ylamino)propyl]piperidine-1-carboxylate
CID 103723941
tert-butyl 2-[2-(4-methoxybutan-2-ylamino)propyl]pyrrolidine-1-carboxylate
CID 103723728
tert-butyl 2-[2-(hydroxyamino)propyl]piperidine-1-carboxylate
CID 82687309
tert-butyl 2-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]propyl]piperidine-1-carboxylate
CID 103723958
tert-butyl 2-[2-[1-(dimethylamino)propan-2-ylamino]propyl]piperidine-1-carboxylate
CID 103879002
tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate
CID 103724545
tert-butyl 2-[2-[(1-methylpiperidin-3-yl)amino]propyl]pyrrolidine-1-carboxylate
CID 103723649
tert-butyl 2-[2-[(1-methylpiperidin-3-yl)methylamino]propyl]piperidine-1-carboxylate
CID 113248692
tert-butyl (2R)-2-[(2R)-2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]propyl]pyrrolidine-1-carboxylate
CID 124730821
tert-butyl 2-[2-(2-hydroxypropylamino)propyl]pyrrolidine-1-carboxylate
CID 79540136

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate (CID 106226159) is tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate is C#CC(CCC)NC(C)CC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate?
The InChIKey is PKTBPMQCYJCEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-7-10-15(8-2)19-14(3)13-16-11-9-12-20(16)17(21)22-18(4,5)6/h2,14-16,19H,7,9-13H2,1,3-6H3.
What are the key properties of tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate has a molecular weight of 308.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106226159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).