1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid

C14H23NO3S — CID 120538857

IUPAC1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)C1CCSCC1
InChIInChI=1S/C14H23NO3S/c16-12(11-5-9-19-10-6-11)15-14(13(17)18)7-3-1-2-4-8-14/h11H,1-10H2,(H,15,16)(H,17,18)
InChIKeyJVRJGYDABQKOCS-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.42
Rot. Bonds3

About 1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid

1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid (PubChem CID 120538857) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid
PubChem CID120538857
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)C1CCSCC1
InChIInChI=1S/C14H23NO3S/c16-12(11-5-9-19-10-6-11)15-14(13(17)18)7-3-1-2-4-8-14/h11H,1-10H2,(H,15,16)(H,17,18)
InChIKeyJVRJGYDABQKOCS-UHFFFAOYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclopentanecarbonylamino)cyclobutane-1-carboxylic acid
CID 81158706
1-[(1-acetylpiperidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120539156
1-[[(3R)-piperidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 81139232
1-[(5-oxopyrrolidine-3-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 83191991
1-[(6-oxopiperidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 115281131
4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid
CID 120531246
1-(bicyclo[4.1.0]heptane-7-carbonylamino)cyclohexane-1-carboxylic acid
CID 81356177
1-[(1,1-dioxothiolane-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 43169412
1-[(1-methylpyrrolidine-3-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 54938838
1-(cyclopentanecarbonylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43341471
1-(oxane-4-carbonylamino)cyclopropane-1-carboxylic acid
CID 65452828
1-[(2-methylcyclopentanecarbonyl)amino]cyclohexane-1-carboxylic acid
CID 107175126

Frequently Asked Questions

What is the IUPAC name of 1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid (CID 120538857) is 1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCCC1)C1CCSCC1.
What is the InChIKey of 1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid?
The InChIKey is JVRJGYDABQKOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c16-12(11-5-9-19-10-6-11)15-14(13(17)18)7-3-1-2-4-8-14/h11H,1-10H2,(H,15,16)(H,17,18).
What are the key properties of 1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid?
1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid has a molecular weight of 285.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).