butyl(prop-2-enoyl)carbamic acid

C8H13NO3 — CID 54023126

IUPACbutyl(prop-2-enoyl)carbamic acid
SMILESC=CC(=O)N(CCCC)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-5-6-9(8(11)12)7(10)4-2/h4H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyLAHYYQXKHPGYNS-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.48
Rot. Bonds4

About butyl(prop-2-enoyl)carbamic acid

butyl(prop-2-enoyl)carbamic acid (PubChem CID 54023126) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is butyl(prop-2-enoyl)carbamic acid.

Molecular Properties

Compound Namebutyl(prop-2-enoyl)carbamic acid
PubChem CID54023126
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namebutyl(prop-2-enoyl)carbamic acid
SMILESC=CC(=O)N(CCCC)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-5-6-9(8(11)12)7(10)4-2/h4H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyLAHYYQXKHPGYNS-UHFFFAOYSA-N
XLogP1.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl(prop-2-enoyl)carbamic acid?
The IUPAC name of butyl(prop-2-enoyl)carbamic acid (CID 54023126) is butyl(prop-2-enoyl)carbamic acid.
What is the SMILES notation for butyl(prop-2-enoyl)carbamic acid?
The canonical SMILES for butyl(prop-2-enoyl)carbamic acid is C=CC(=O)N(CCCC)C(=O)O.
What is the InChIKey of butyl(prop-2-enoyl)carbamic acid?
The InChIKey is LAHYYQXKHPGYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-5-6-9(8(11)12)7(10)4-2/h4H,2-3,5-6H2,1H3,(H,11,12).
What are the key properties of butyl(prop-2-enoyl)carbamic acid?
butyl(prop-2-enoyl)carbamic acid has a molecular weight of 171.20 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(prop-2-enoyl)carbamic acid is sourced from PubChem (CID 54023126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).