tert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid

C14H22N4O2 — CID 121248974

IUPACtert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid
SMILESC=CC[C@@H](c1cc(NN)ccn1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H22N4O2/c1-5-6-12(18(13(19)20)14(2,3)4)11-9-10(17-15)7-8-16-11/h5,7-9,12H,1,6,15H2,2-4H3,(H,16,17)(H,19,20)/t12-/m0/s1
InChIKeyJLFCFTUQLKBKMR-LBPRGKRZSA-N
MW278.36 g/mol
LogP2.76
Rot. Bonds5

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

tert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid (PubChem CID 121248974) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid
PubChem CID121248974
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Nametert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid
SMILESC=CC[C@@H](c1cc(NN)ccn1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H22N4O2/c1-5-6-12(18(13(19)20)14(2,3)4)11-9-10(17-15)7-8-16-11/h5,7-9,12H,1,6,15H2,2-4H3,(H,16,17)(H,19,20)/t12-/m0/s1
InChIKeyJLFCFTUQLKBKMR-LBPRGKRZSA-N
XLogP2.76
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid (CID 121248974) is tert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid is C=CC[C@@H](c1cc(NN)ccn1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid?
The InChIKey is JLFCFTUQLKBKMR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-5-6-12(18(13(19)20)14(2,3)4)11-9-10(17-15)7-8-16-11/h5,7-9,12H,1,6,15H2,2-4H3,(H,16,17)(H,19,20)/t12-/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid?
tert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid has a molecular weight of 278.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-(4-hydrazinyl-2-pyridinyl)but-3-enyl]carbamic acid is sourced from PubChem (CID 121248974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).