[(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid

C8H12F2N2O4 — CID 67238173

IUPAC[(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid
SMILESO=C(O)N[C@H]1CCCC(F)(F)[C@H]1NC(=O)O
InChIInChI=1S/C8H12F2N2O4/c9-8(10)3-1-2-4(11-6(13)14)5(8)12-7(15)16/h4-5,11-12H,1-3H2,(H,13,14)(H,15,16)/t4-,5-/m0/s1
InChIKeyKHKNUXLCTZGSPK-WHFBIAKZSA-N
MW238.19 g/mol
LogP1.08
Rot. Bonds2

About [(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid

[(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid (PubChem CID 67238173) has the molecular formula C8H12F2N2O4 and a molecular weight of 238.19 g/mol. Its IUPAC name is [(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid
PubChem CID67238173
Molecular FormulaC8H12F2N2O4
Molecular Weight238.19 g/mol
Exact Mass238.08
IUPAC Name[(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid
SMILESO=C(O)N[C@H]1CCCC(F)(F)[C@H]1NC(=O)O
InChIInChI=1S/C8H12F2N2O4/c9-8(10)3-1-2-4(11-6(13)14)5(8)12-7(15)16/h4-5,11-12H,1-3H2,(H,13,14)(H,15,16)/t4-,5-/m0/s1
InChIKeyKHKNUXLCTZGSPK-WHFBIAKZSA-N
XLogP1.08
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid?
The IUPAC name of [(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid (CID 67238173) is [(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid is O=C(O)N[C@H]1CCCC(F)(F)[C@H]1NC(=O)O.
What is the InChIKey of [(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid?
The InChIKey is KHKNUXLCTZGSPK-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H12F2N2O4/c9-8(10)3-1-2-4(11-6(13)14)5(8)12-7(15)16/h4-5,11-12H,1-3H2,(H,13,14)(H,15,16)/t4-,5-/m0/s1.
What are the key properties of [(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid?
[(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid has a molecular weight of 238.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(carboxyamino)-3,3-difluorocyclohexyl]carbamic acid is sourced from PubChem (CID 67238173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).