tert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate

C12H22N2O3 — CID 130131628

IUPACtert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate
SMILESC=CC(=O)NCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-5-10(15)13-8-6-7-9-14-11(16)17-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,13,15)(H,14,16)
InChIKeySRKIJMOKBYJRNK-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.59
Rot. Bonds6

About tert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate

tert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate (PubChem CID 130131628) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate
PubChem CID130131628
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate
SMILESC=CC(=O)NCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-5-10(15)13-8-6-7-9-14-11(16)17-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,13,15)(H,14,16)
InChIKeySRKIJMOKBYJRNK-UHFFFAOYSA-N
XLogP1.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate (CID 130131628) is tert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate is C=CC(=O)NCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate?
The InChIKey is SRKIJMOKBYJRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-10(15)13-8-6-7-9-14-11(16)17-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,13,15)(H,14,16).
What are the key properties of tert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate?
tert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate has a molecular weight of 242.32 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(prop-2-enoylamino)butyl]carbamate is sourced from PubChem (CID 130131628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).