tert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate

C12H19NO3 — CID 24795410

IUPACtert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate
SMILESC#CCN(CC(O)C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO3/c1-6-8-13(9-10(14)7-2)11(15)16-12(3,4)5/h1,7,10,14H,2,8-9H2,3-5H3
InChIKeyYEFJJLATRUXULQ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.40
Rot. Bonds4

About tert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate

tert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate (PubChem CID 24795410) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate
PubChem CID24795410
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate
SMILESC#CCN(CC(O)C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO3/c1-6-8-13(9-10(14)7-2)11(15)16-12(3,4)5/h1,7,10,14H,2,8-9H2,3-5H3
InChIKeyYEFJJLATRUXULQ-UHFFFAOYSA-N
XLogP1.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-1,2,3,6-tetrahydropyridine, N-BOC protected
CID 17750131
tert-butyl 3-hydroxy-2,3-dihydro-1H-pyrrole-1-carboxylate
CID 130130349
tert-butyl (3S)-3-hydroxy-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 11367638
Carbamic acid, N-(2-hydroxy-3-buten-1-yl)-N-2-propen-1-yl-, 1,1-dimethylethyl ester
CID 57751866
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 24854142
tert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate
CID 71489495
tert-butyl (3R)-3-hydroxy-2,3-dihydropyrrole-1-carboxylate
CID 130717758
tert-butyl (3R)-3-hydroxy-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 26370393
tert-Butyl but-3-en-1-yl(2-hydroxyethyl)carbamate
CID 71489210
Tert-butyl bis(2-hydroxybut-3-en-1-yl)carbamate
CID 118230397
Rel-tert-butyl (3R,6S)-3,6-dihydroxy-2,3,6,7-tetrahydro-1H-azepine-1-carboxylate
CID 118230399
tert-Butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydro-1H-azepine-1-carboxylate
CID 118230401

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate (CID 24795410) is tert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate is C#CCN(CC(O)C=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate?
The InChIKey is YEFJJLATRUXULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-6-8-13(9-10(14)7-2)11(15)16-12(3,4)5/h1,7,10,14H,2,8-9H2,3-5H3.
What are the key properties of tert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate?
tert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate has a molecular weight of 225.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxybut-3-enyl)-N-prop-2-ynylcarbamate is sourced from PubChem (CID 24795410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).