1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid

C9H11NO5 — CID 161029003

IUPAC1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)/C=C\C(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C9H11NO5/c11-6(2-3-7(12)13)10-9(8(14)15)4-1-5-9/h2-3H,1,4-5H2,(H,10,11)(H,12,13)(H,14,15)/b3-2-
InChIKeyMCGJOWWNYRSQJP-IHWYPQMZSA-N
MW213.19 g/mol
LogP-0.25
Rot. Bonds4

About 1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid

1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 161029003) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID161029003
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)/C=C\C(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C9H11NO5/c11-6(2-3-7(12)13)10-9(8(14)15)4-1-5-9/h2-3H,1,4-5H2,(H,10,11)(H,12,13)(H,14,15)/b3-2-
InChIKeyMCGJOWWNYRSQJP-IHWYPQMZSA-N
XLogP-0.25
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid (CID 161029003) is 1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid is O=C(O)/C=C\C(=O)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is MCGJOWWNYRSQJP-IHWYPQMZSA-N. The full InChI is InChI=1S/C9H11NO5/c11-6(2-3-7(12)13)10-9(8(14)15)4-1-5-9/h2-3H,1,4-5H2,(H,10,11)(H,12,13)(H,14,15)/b3-2-.
What are the key properties of 1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid?
1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of -0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 161029003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).