[(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid

C16H17N3O2 — CID 118236068

IUPAC[(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid
SMILESC=CC[C@H](NC(=O)O)c1cc(-c2ccccc2N)ccn1
InChIInChI=1S/C16H17N3O2/c1-2-5-14(19-16(20)21)15-10-11(8-9-18-15)12-6-3-4-7-13(12)17/h2-4,6-10,14,19H,1,5,17H2,(H,20,21)/t14-/m0/s1
InChIKeyNYBUVVYSUUIRES-AWEZNQCLSA-N
MW283.33 g/mol
LogP3.22
Rot. Bonds5

About [(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid

[(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid (PubChem CID 118236068) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is [(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid
PubChem CID118236068
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name[(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid
SMILESC=CC[C@H](NC(=O)O)c1cc(-c2ccccc2N)ccn1
InChIInChI=1S/C16H17N3O2/c1-2-5-14(19-16(20)21)15-10-11(8-9-18-15)12-6-3-4-7-13(12)17/h2-4,6-10,14,19H,1,5,17H2,(H,20,21)/t14-/m0/s1
InChIKeyNYBUVVYSUUIRES-AWEZNQCLSA-N
XLogP3.22
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid?
The IUPAC name of [(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid (CID 118236068) is [(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid?
The canonical SMILES for [(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid is C=CC[C@H](NC(=O)O)c1cc(-c2ccccc2N)ccn1.
What is the InChIKey of [(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid?
The InChIKey is NYBUVVYSUUIRES-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-5-14(19-16(20)21)15-10-11(8-9-18-15)12-6-3-4-7-13(12)17/h2-4,6-10,14,19H,1,5,17H2,(H,20,21)/t14-/m0/s1.
What are the key properties of [(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid?
[(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid has a molecular weight of 283.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid is sourced from PubChem (CID 118236068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).