1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid

C12H19NO3 — CID 43163213

IUPAC1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid
SMILESC/C=C/C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H19NO3/c1-2-7-10(14)13-12(11(15)16)8-5-3-4-6-9-12/h2,7H,3-6,8-9H2,1H3,(H,13,14)(H,15,16)/b7-2+
InChIKeyQZHKPCMSWQKXEF-FARCUNLSSA-N
MW225.29 g/mol
LogP1.86
Rot. Bonds3

About 1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid

1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 43163213) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid
PubChem CID43163213
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid
SMILESC/C=C/C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H19NO3/c1-2-7-10(14)13-12(11(15)16)8-5-3-4-6-9-12/h2,7H,3-6,8-9H2,1H3,(H,13,14)(H,15,16)/b7-2+
InChIKeyQZHKPCMSWQKXEF-FARCUNLSSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 141534908
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CID 141534909
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CID 141751356
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CID 151234085
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CID 175553140
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CID 175553151
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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid (CID 43163213) is 1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid is C/C=C/C(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is QZHKPCMSWQKXEF-FARCUNLSSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-7-10(14)13-12(11(15)16)8-5-3-4-6-9-12/h2,7H,3-6,8-9H2,1H3,(H,13,14)(H,15,16)/b7-2+.
What are the key properties of 1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid?
1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-but-2-enoyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43163213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).