tert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate

C13H22N2O2 — CID 87501899

IUPACtert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate
SMILESC#CC(NCN1CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-5-11(12(16)17-13(2,3)4)14-10-15-8-6-7-9-15/h1,11,14H,6-10H2,2-4H3
InChIKeyCNRRLEQYRKKAQP-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.97
Rot. Bonds4

About tert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate

tert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate (PubChem CID 87501899) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate.

Molecular Properties

Compound Nametert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate
PubChem CID87501899
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate
SMILESC#CC(NCN1CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-5-11(12(16)17-13(2,3)4)14-10-15-8-6-7-9-15/h1,11,14H,6-10H2,2-4H3
InChIKeyCNRRLEQYRKKAQP-UHFFFAOYSA-N
XLogP0.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(1-pyrrolidin-1-ylpropan-2-ylamino)propanoate
CID 66337589
tert-butyl 2-oxo-3-pyrrolidin-1-ylpropanoate
CID 57153755
tert-butyl (2S)-2-aminopent-4-ynoate
CID 44754800
tert-butyl N-[(2S)-3-methyl-1-pyrrolidin-1-ylpentan-2-yl]carbamate
CID 101375813
tert-butyl N-[(2S)-4-methyl-1-piperidin-1-ylpentan-2-yl]carbamate
CID 11832975
methyl 4,4-dimethyl-2-(piperidin-1-ylmethyl)pentanoate
CID 117242052
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate
CID 66337460
8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
CID 123353310
tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate
CID 167561074
tert-butyl 2-[3-(methylamino)piperidin-1-yl]acetate
CID 55138302
tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate
CID 155973668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate?
The IUPAC name of tert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate (CID 87501899) is tert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate.
What is the SMILES notation for tert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate?
The canonical SMILES for tert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate is C#CC(NCN1CCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate?
The InChIKey is CNRRLEQYRKKAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-11(12(16)17-13(2,3)4)14-10-15-8-6-7-9-15/h1,11,14H,6-10H2,2-4H3.
What are the key properties of tert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate?
tert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate has a molecular weight of 238.33 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(pyrrolidin-1-ylmethylamino)but-3-ynoate is sourced from PubChem (CID 87501899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).