1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid

C14H23NO3S — CID 115443450

IUPAC1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCCC1)C1CCCS1
InChIInChI=1S/C14H23NO3S/c16-12(11-6-5-9-19-11)15-10-14(13(17)18)7-3-1-2-4-8-14/h11H,1-10H2,(H,15,16)(H,17,18)
InChIKeyZVQGXGZHVLNJMW-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.42
Rot. Bonds4

About 1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid

1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid (PubChem CID 115443450) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid
PubChem CID115443450
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCCC1)C1CCCS1
InChIInChI=1S/C14H23NO3S/c16-12(11-6-5-9-19-11)15-10-14(13(17)18)7-3-1-2-4-8-14/h11H,1-10H2,(H,15,16)(H,17,18)
InChIKeyZVQGXGZHVLNJMW-UHFFFAOYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309618
1-[(cyclohexanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 69400249
N-[[1-(bromomethyl)cyclopentyl]methyl]thiane-2-carboxamide
CID 115364206
1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid
CID 115432922
1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115434461
1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid
CID 82918104
1-[[[(2R)-oxolane-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104855915
1-[[(2-aminocyclopentanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436439
1-[(thiolan-3-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 107297586
1-[(2-cyclopropylethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444820
1-[[(3-methyloxolane-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309602
1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436807

Frequently Asked Questions

What is the IUPAC name of 1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid (CID 115443450) is 1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCCC1)C1CCCS1.
What is the InChIKey of 1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is ZVQGXGZHVLNJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c16-12(11-6-5-9-19-11)15-10-14(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-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid?
1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 285.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115443450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).