trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid

C12H17NO3S — CID 154871711

IUPACtrans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid
SMILESO=C(N[C@H]1C[C@H]1[C@H]1C[C@H]1C(=O)O)C1CCCS1
InChIInChI=1S/C12H17NO3S/c14-11(10-2-1-3-17-10)13-9-5-7(9)6-4-8(6)12(15)16/h6-10H,1-5H2,(H,13,14)(H,15,16)/t6-,7+,8-,9+,10?/m1/s1
InChIKeyQOZQPVUWYPTACR-WUQLENLQSA-N
MW255.34 g/mol
LogP1.11
Rot. Bonds4

About trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid (PubChem CID 154871711) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid
PubChem CID154871711
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Nametrans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid
SMILESO=C(N[C@H]1C[C@H]1[C@H]1C[C@H]1C(=O)O)C1CCCS1
InChIInChI=1S/C12H17NO3S/c14-11(10-2-1-3-17-10)13-9-5-7(9)6-4-8(6)12(15)16/h6-10H,1-5H2,(H,13,14)(H,15,16)/t6-,7+,8-,9+,10?/m1/s1
InChIKeyQOZQPVUWYPTACR-WUQLENLQSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid (CID 154871711) is trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid is O=C(N[C@H]1C[C@H]1[C@H]1C[C@H]1C(=O)O)C1CCCS1.
What is the InChIKey of trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid?
The InChIKey is QOZQPVUWYPTACR-WUQLENLQSA-N. The full InChI is InChI=1S/C12H17NO3S/c14-11(10-2-1-3-17-10)13-9-5-7(9)6-4-8(6)12(15)16/h6-10H,1-5H2,(H,13,14)(H,15,16)/t6-,7+,8-,9+,10?/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154871711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).