1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid

C12H19NO3S — CID 115432922

IUPAC1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCC1)C1CCSC1
InChIInChI=1S/C12H19NO3S/c14-10(9-3-6-17-7-9)13-8-12(11(15)16)4-1-2-5-12/h9H,1-8H2,(H,13,14)(H,15,16)
InChIKeyQAMOKKSYFTXQLX-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.50
Rot. Bonds4

About 1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid

1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid (PubChem CID 115432922) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid
PubChem CID115432922
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCC1)C1CCSC1
InChIInChI=1S/C12H19NO3S/c14-10(9-3-6-17-7-9)13-8-12(11(15)16)4-1-2-5-12/h9H,1-8H2,(H,13,14)(H,15,16)
InChIKeyQAMOKKSYFTXQLX-UHFFFAOYSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(hydroxymethyl)cyclopentyl]methyl]thiolane-3-carboxamide
CID 115362677
1-[(cyclohexanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 69400249
N-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide
CID 103969362
1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid
CID 82918104
1-[(thiolan-3-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 107297586
1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309618
1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443450
1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115444811
4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442
1-[[[(3R)-piperidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 113311227
4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid
CID 82917777
1-[[(3-methyloxolane-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309602

Frequently Asked Questions

What is the IUPAC name of 1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid (CID 115432922) is 1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCC1)C1CCSC1.
What is the InChIKey of 1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is QAMOKKSYFTXQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c14-10(9-3-6-17-7-9)13-8-12(11(15)16)4-1-2-5-12/h9H,1-8H2,(H,13,14)(H,15,16).
What are the key properties of 1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid?
1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115432922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).