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

C16H28N2O2 — CID 106226649

IUPACtert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESC#CC(CCC)NCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O2/c1-6-9-13(7-2)17-12-14-10-8-11-18(14)15(19)20-16(3,4)5/h2,13-14,17H,6,8-12H2,1,3-5H3
InChIKeyQZJSTXWITAFHCN-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.78
Rot. Bonds5

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

tert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106226649) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is tert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID106226649
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Nametert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESC#CC(CCC)NCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O2/c1-6-9-13(7-2)17-12-14-10-8-11-18(14)15(19)20-16(3,4)5/h2,13-14,17H,6,8-12H2,1,3-5H3
InChIKeyQZJSTXWITAFHCN-UHFFFAOYSA-N
XLogP2.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.78
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-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate
CID 106226159
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-[(3-ethylpentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 106638482
tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate
CID 19597685
tert-butyl 2-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate
CID 106633773
tert-butyl 2-[(5-methylhexan-2-ylamino)methyl]piperidine-1-carboxylate
CID 106632952
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104891938
tert-butyl 2-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 106638139
tert-butyl 2-[(1,1-difluoropropan-2-ylamino)methyl]piperidine-1-carboxylate
CID 107246836
tert-butyl 2-[(4-methylhexan-2-ylamino)methyl]piperidine-1-carboxylate
CID 106634057
tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104578652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate (CID 106226649) is tert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate is C#CC(CCC)NCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is QZJSTXWITAFHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-6-9-13(7-2)17-12-14-10-8-11-18(14)15(19)20-16(3,4)5/h2,13-14,17H,6,8-12H2,1,3-5H3.
What are the key properties of tert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106226649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).