butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate

C14H23NO4 — CID 87489537

IUPACbutyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
SMILESC#CCN(CC(=O)OCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-6-8-10-18-12(16)11-15(9-7-2)13(17)19-14(3,4)5/h2H,6,8-11H2,1,3-5H3
InChIKeySPNKOWPNGDLJHE-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.20
Rot. Bonds6

About butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate

butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate (PubChem CID 87489537) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
PubChem CID87489537
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namebutyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
SMILESC#CCN(CC(=O)OCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-6-8-10-18-12(16)11-15(9-7-2)13(17)19-14(3,4)5/h2H,6,8-11H2,1,3-5H3
InChIKeySPNKOWPNGDLJHE-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate
CID 91716860
3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate
CID 123332109
tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate
CID 165468013
tert-butyl N,N-dipentylcarbamate
CID 65142743
heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate
CID 91723067
(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 123734179
tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
CID 130483940
[3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane
CID 164556609
tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine
CID 158412865
butyl 2-[ethoxycarbonyl(ethyl)amino]acetate
CID 91714262
butyl 2-(dimethylamino)acetate;methane
CID 157088664
ethyl 2-[3-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86655973

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate?
The IUPAC name of butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate (CID 87489537) is butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate.
What is the SMILES notation for butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate?
The canonical SMILES for butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate is C#CCN(CC(=O)OCCCC)C(=O)OC(C)(C)C.
What is the InChIKey of butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate?
The InChIKey is SPNKOWPNGDLJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-8-10-18-12(16)11-15(9-7-2)13(17)19-14(3,4)5/h2H,6,8-11H2,1,3-5H3.
What are the key properties of butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate?
butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate has a molecular weight of 269.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate is sourced from PubChem (CID 87489537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).