tert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate

C13H19NO4 — CID 102204051

IUPACtert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate
SMILESC#CCCN(C(=O)OC(C)(C)C)C1CCOC1=O
InChIInChI=1S/C13H19NO4/c1-5-6-8-14(10-7-9-17-11(10)15)12(16)18-13(2,3)4/h1,10H,6-9H2,2-4H3
InChIKeyYVSKVUYZHKFHLN-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.56
Rot. Bonds3

About tert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate

tert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate (PubChem CID 102204051) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate
PubChem CID102204051
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate
SMILESC#CCCN(C(=O)OC(C)(C)C)C1CCOC1=O
InChIInChI=1S/C13H19NO4/c1-5-6-8-14(10-7-9-17-11(10)15)12(16)18-13(2,3)4/h1,10H,6-9H2,2-4H3
InChIKeyYVSKVUYZHKFHLN-UHFFFAOYSA-N
XLogP1.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-4-[(1R)-1-acetyloxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134846636
Tert-butyl 2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate
CID 91987653
tert-butyl (4S)-2,5-dioxo-4-prop-2-ynyl-1,3-oxazolidine-3-carboxylate
CID 135053868
tert-butyl (4S)-4-(2-methoxy-2-oxo-ethyl)-2,2-dimethyl-oxazolidine-3-carboxylate
CID 10923729
tert-butyl N-methyl-N-(2-oxooxolan-3-yl)carbamate
CID 12184699
Tert-butyl 4-(2-methoxy-2-oxo-ethyl)-2,2-dimethyl-oxazolidine-3-carboxylate
CID 67191128
tert-butyl (4R)-4-(2-methoxy-2-oxo-ethyl)-2,2-dimethyl-oxazolidine-3-carboxylate
CID 71187655
1,1-dimethylethyl[(3S)-2-oxotetrahydro-3-furanyl]carbamate
CID 86629544
Ethyl 3-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 89828533
Ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate
CID 123644792
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 139916680
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 139916681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate?
The IUPAC name of tert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate (CID 102204051) is tert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate is C#CCCN(C(=O)OC(C)(C)C)C1CCOC1=O.
What is the InChIKey of tert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate?
The InChIKey is YVSKVUYZHKFHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-6-8-14(10-7-9-17-11(10)15)12(16)18-13(2,3)4/h1,10H,6-9H2,2-4H3.
What are the key properties of tert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate?
tert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate has a molecular weight of 253.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-3-ynyl-N-(2-oxooxolan-3-yl)carbamate is sourced from PubChem (CID 102204051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).