(1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid

C10H18N2O3 — CID 87627536

IUPAC(1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid
SMILESC=CCC(C(N)=O)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H18N2O3/c1-5-6-7(8(11)13)12(9(14)15)10(2,3)4/h5,7H,1,6H2,2-4H3,(H2,11,13)(H,14,15)
InChIKeyRBDQAMFOMFTDQJ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.19
Rot. Bonds4

About (1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid

(1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid (PubChem CID 87627536) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is (1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid.

Molecular Properties

Compound Name(1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid
PubChem CID87627536
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name(1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid
SMILESC=CCC(C(N)=O)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H18N2O3/c1-5-6-7(8(11)13)12(9(14)15)10(2,3)4/h5,7H,1,6H2,2-4H3,(H2,11,13)(H,14,15)
InChIKeyRBDQAMFOMFTDQJ-UHFFFAOYSA-N
XLogP1.19
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid?
The IUPAC name of (1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid (CID 87627536) is (1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid.
What is the SMILES notation for (1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid?
The canonical SMILES for (1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid is C=CCC(C(N)=O)N(C(=O)O)C(C)(C)C.
What is the InChIKey of (1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid?
The InChIKey is RBDQAMFOMFTDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-5-6-7(8(11)13)12(9(14)15)10(2,3)4/h5,7H,1,6H2,2-4H3,(H2,11,13)(H,14,15).
What are the key properties of (1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid?
(1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid has a molecular weight of 214.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid is sourced from PubChem (CID 87627536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).