[(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate

C13H18N2O2 — CID 156899526

IUPAC[(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate
SMILESC[C@H](OC(=O)NC/C=C/CN)c1ccccc1
InChIInChI=1S/C13H18N2O2/c1-11(12-7-3-2-4-8-12)17-13(16)15-10-6-5-9-14/h2-8,11H,9-10,14H2,1H3,(H,15,16)/b6-5+/t11-/m0/s1
InChIKeyJZUTYMVXCDVGSN-QRGHLMKCSA-N
MW234.30 g/mol
LogP1.99
Rot. Bonds5

About [(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate

[(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate (PubChem CID 156899526) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate
PubChem CID156899526
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name[(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate
SMILESC[C@H](OC(=O)NC/C=C/CN)c1ccccc1
InChIInChI=1S/C13H18N2O2/c1-11(12-7-3-2-4-8-12)17-13(16)15-10-6-5-9-14/h2-8,11H,9-10,14H2,1H3,(H,15,16)/b6-5+/t11-/m0/s1
InChIKeyJZUTYMVXCDVGSN-QRGHLMKCSA-N
XLogP1.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl N-prop-2-enylcarbamate
CID 67912904
benzyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 146295191
[(1S)-1-phenylethyl] N-(aminomethoxy)carbamate
CID 139568949
1-phenylethyl N-carbamoylcarbamate
CID 3027881
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
(2-methyl-1-phenoxypropan-2-yl) N-[(E)-4-aminobut-2-enyl]carbamate
CID 156899549
1-phenylethyl 3-amino-2-hydroxypropanoate
CID 66164983
benzyl N-[(E)-4-methylpent-2-enyl]carbamate
CID 101141874
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate?
The IUPAC name of [(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate (CID 156899526) is [(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate.
What is the SMILES notation for [(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate?
The canonical SMILES for [(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate is C[C@H](OC(=O)NC/C=C/CN)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate?
The InChIKey is JZUTYMVXCDVGSN-QRGHLMKCSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-11(12-7-3-2-4-8-12)17-13(16)15-10-6-5-9-14/h2-8,11H,9-10,14H2,1H3,(H,15,16)/b6-5+/t11-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate?
[(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate has a molecular weight of 234.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] N-[(E)-4-aminobut-2-enyl]carbamate is sourced from PubChem (CID 156899526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).