tert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate

C13H24N2O2S — CID 107253019

IUPACtert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNC1CCSC1
InChIInChI=1S/C13H24N2O2S/c1-13(2,3)17-12(16)15-8-5-4-7-14-11-6-9-18-10-11/h4-5,11,14H,6-10H2,1-3H3,(H,15,16)/b5-4+
InChIKeyQHERADDWQYPGHE-SNAWJCMRSA-N
MW272.41 g/mol
LogP2.16
Rot. Bonds5

About tert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate

tert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate (PubChem CID 107253019) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate
PubChem CID107253019
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Nametert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNC1CCSC1
InChIInChI=1S/C13H24N2O2S/c1-13(2,3)17-12(16)15-8-5-4-7-14-11-6-9-18-10-11/h4-5,11,14H,6-10H2,1-3H3,(H,15,16)/b5-4+
InChIKeyQHERADDWQYPGHE-SNAWJCMRSA-N
XLogP2.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-4-(cyclobutylamino)but-2-enyl]carbamate
CID 107253047
tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)amino]but-2-enyl]carbamate
CID 107252674
tert-butyl N-[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enyl]carbamate
CID 99799409
tert-butyl N-[(3S)-thiolan-3-yl]carbamate
CID 15148694
tert-butyl N-[(E)-4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]but-2-enyl]carbamate
CID 107253085
tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 18947920
tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate
CID 115599752
tert-butyl N-(2-hydroxypropyl)-N-[2-(thiolan-3-ylamino)ethyl]carbamate
CID 107257189
tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate
CID 107253288
tert-butyl N-(thian-3-yl)carbamate
CID 14024569
tert-butyl N-(3-bromoprop-2-enyl)carbamate
CID 173240519
tert-butyl N-[(Z)-5-aminopent-2-enyl]carbamate
CID 140618813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate (CID 107253019) is tert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CNC1CCSC1.
What is the InChIKey of tert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate?
The InChIKey is QHERADDWQYPGHE-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-13(2,3)17-12(16)15-8-5-4-7-14-11-6-9-18-10-11/h4-5,11,14H,6-10H2,1-3H3,(H,15,16)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate?
tert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate has a molecular weight of 272.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-(thiolan-3-ylamino)but-2-enyl]carbamate is sourced from PubChem (CID 107253019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).