trans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid

C6H7F2NO4 — CID 6604805

IUPACtrans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid
SMILESN[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)C1(F)F
InChIInChI=1S/C6H7F2NO4/c7-6(8)1(2(6)4(10)11)3(9)5(12)13/h1-3H,9H2,(H,10,11)(H,12,13)/t1-,2-,3-/m0/s1
InChIKeyWAAOLVVQWSHZNT-ZPAAKOCQSA-N
MW195.12 g/mol
LogP-0.64
Rot. Bonds3

About trans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid (PubChem CID 6604805) has the molecular formula C6H7F2NO4 and a molecular weight of 195.12 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid
PubChem CID6604805
Molecular FormulaC6H7F2NO4
Molecular Weight195.12 g/mol
Exact Mass195.03
IUPAC Nametrans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid
SMILESN[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)C1(F)F
InChIInChI=1S/C6H7F2NO4/c7-6(8)1(2(6)4(10)11)3(9)5(12)13/h1-3H,9H2,(H,10,11)(H,12,13)/t1-,2-,3-/m0/s1
InChIKeyWAAOLVVQWSHZNT-ZPAAKOCQSA-N
XLogP-0.64
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.12
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid (CID 6604805) is trans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid is N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)C1(F)F.
What is the InChIKey of trans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid?
The InChIKey is WAAOLVVQWSHZNT-ZPAAKOCQSA-N. The full InChI is InChI=1S/C6H7F2NO4/c7-6(8)1(2(6)4(10)11)3(9)5(12)13/h1-3H,9H2,(H,10,11)(H,12,13)/t1-,2-,3-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid has a molecular weight of 195.12 g/mol, XLogP of -0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(S)-amino(carboxy)methyl]-2,2-difluorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 6604805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).