(1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid

C13H19NO3S — CID 154867366

IUPAC(1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(N[C@H]1C[C@@H](C(=O)O)[C@@H]2C[C@@H]21)C1CCSCC1
InChIInChI=1S/C13H19NO3S/c15-12(7-1-3-18-4-2-7)14-11-6-10(13(16)17)8-5-9(8)11/h7-11H,1-6H2,(H,14,15)(H,16,17)/t8-,9+,10-,11+/m1/s1
InChIKeyPQLOGCVHLJYZGO-YTWAJWBKSA-N
MW269.37 g/mol
LogP1.36
Rot. Bonds3

About (1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 154867366) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID154867366
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(N[C@H]1C[C@@H](C(=O)O)[C@@H]2C[C@@H]21)C1CCSCC1
InChIInChI=1S/C13H19NO3S/c15-12(7-1-3-18-4-2-7)14-11-6-10(13(16)17)8-5-9(8)11/h7-11H,1-6H2,(H,14,15)(H,16,17)/t8-,9+,10-,11+/m1/s1
InChIKeyPQLOGCVHLJYZGO-YTWAJWBKSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid
CID 154871711
(1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid
CID 154867362
4-[(2-methylcyclopropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784706
2-(cyclopentanecarbonylamino)cyclopentane-1-carboxylic acid
CID 64814347
N-[2-(aminomethyl)cyclohexyl]thiane-4-carboxamide
CID 119612086
4-[(2-cyclohexylcyclopropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673884
3-(thiolan-3-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 103064106
trans-(1S,2S)-2-[(1R,2R)-2-[(1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl)amino]cyclopropyl]cyclopropane-1-carboxylic acid
CID 154871705
trans-(1R,2R)-2-[(1S,2S)-2-(4,5,6,7-tetrahydro-1H-indazole-5-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid
CID 154871702
cis-(1S,2R)-2-(8-tricyclo[5.2.1.02,6]decanylcarbamoyl)cyclopropane-1-carboxylic acid
CID 114091906
N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]cyclopentanecarboxamide
CID 124785473
(1R,2R,4S,5S)-4-[(2-oxo-1H-pyridine-4-carbonyl)amino]bicyclo[3.1.0]hexane-2-carboxylic acid
CID 138055381

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid (CID 154867366) is (1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid is O=C(N[C@H]1C[C@@H](C(=O)O)[C@@H]2C[C@@H]21)C1CCSCC1.
What is the InChIKey of (1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is PQLOGCVHLJYZGO-YTWAJWBKSA-N. The full InChI is InChI=1S/C13H19NO3S/c15-12(7-1-3-18-4-2-7)14-11-6-10(13(16)17)8-5-9(8)11/h7-11H,1-6H2,(H,14,15)(H,16,17)/t8-,9+,10-,11+/m1/s1.
What are the key properties of (1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-4-(thiane-4-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 154867366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).