(2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid

C12H15F2NO3S — CID 154870787

IUPAC(2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid
SMILESO=C(N[C@@H]1CS[C@H](C(=O)O)C1)C1C[C@@H]2[C@H](C1)C2(F)F
InChIInChI=1S/C12H15F2NO3S/c13-12(14)7-1-5(2-8(7)12)10(16)15-6-3-9(11(17)18)19-4-6/h5-9H,1-4H2,(H,15,16)(H,17,18)/t5?,6-,7-,8+,9-/m0/s1
InChIKeySCWODDNPKMTNBC-IVORRVBJSA-N
MW291.32 g/mol
LogP1.35
Rot. Bonds3

About (2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid

(2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid (PubChem CID 154870787) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is (2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid
PubChem CID154870787
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Name(2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid
SMILESO=C(N[C@@H]1CS[C@H](C(=O)O)C1)C1C[C@@H]2[C@H](C1)C2(F)F
InChIInChI=1S/C12H15F2NO3S/c13-12(14)7-1-5(2-8(7)12)10(16)15-6-3-9(11(17)18)19-4-6/h5-9H,1-4H2,(H,15,16)(H,17,18)/t5?,6-,7-,8+,9-/m0/s1
InChIKeySCWODDNPKMTNBC-IVORRVBJSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid
CID 167932492
(2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid
CID 166284837
(2R,4R)-4-aminothiolane-2-carboxylic acid
CID 96636367
cis-(1R,3S)-3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120679065
3-(cyclopropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103549764
4-(cyclobutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784542
4-[(5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 140576236
(1S,2R,5R)-6,6-difluorobicyclo[3.1.0]hexane-2-carboxylic acid
CID 166000589
2-[(5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetic acid
CID 157031019
4-(2-sulfanylethyl)thiolane-2-carboxylic acid
CID 174276069
3,3-difluoro-N-(oxetan-3-yl)cyclobutane-1-carboxamide
CID 130843839
3-(cyclooctylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103549818

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid (CID 154870787) is (2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid is O=C(N[C@@H]1CS[C@H](C(=O)O)C1)C1C[C@@H]2[C@H](C1)C2(F)F.
What is the InChIKey of (2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid?
The InChIKey is SCWODDNPKMTNBC-IVORRVBJSA-N. The full InChI is InChI=1S/C12H15F2NO3S/c13-12(14)7-1-5(2-8(7)12)10(16)15-6-3-9(11(17)18)19-4-6/h5-9H,1-4H2,(H,15,16)(H,17,18)/t5?,6-,7-,8+,9-/m0/s1.
What are the key properties of (2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid?
(2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid is sourced from PubChem (CID 154870787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).