[3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid

C5H8F2N2O4 — CID 89488195

IUPAC[3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid
SMILESO=C(O)NCC(NC(=O)O)C(F)F
InChIInChI=1S/C5H8F2N2O4/c6-3(7)2(9-5(12)13)1-8-4(10)11/h2-3,8-9H,1H2,(H,10,11)(H,12,13)
InChIKeySXGWZCHLMZXEGK-UHFFFAOYSA-N
MW198.12 g/mol
LogP0.16
Rot. Bonds4

About [3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid

[3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid (PubChem CID 89488195) has the molecular formula C5H8F2N2O4 and a molecular weight of 198.12 g/mol. Its IUPAC name is [3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid
PubChem CID89488195
Molecular FormulaC5H8F2N2O4
Molecular Weight198.12 g/mol
Exact Mass198.05
IUPAC Name[3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid
SMILESO=C(O)NCC(NC(=O)O)C(F)F
InChIInChI=1S/C5H8F2N2O4/c6-3(7)2(9-5(12)13)1-8-4(10)11/h2-3,8-9H,1H2,(H,10,11)(H,12,13)
InChIKeySXGWZCHLMZXEGK-UHFFFAOYSA-N
XLogP0.16
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.12
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid?
The IUPAC name of [3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid (CID 89488195) is [3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid.
What is the SMILES notation for [3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid?
The canonical SMILES for [3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid is O=C(O)NCC(NC(=O)O)C(F)F.
What is the InChIKey of [3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid?
The InChIKey is SXGWZCHLMZXEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2N2O4/c6-3(7)2(9-5(12)13)1-8-4(10)11/h2-3,8-9H,1H2,(H,10,11)(H,12,13).
What are the key properties of [3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid?
[3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid has a molecular weight of 198.12 g/mol, XLogP of 0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(carboxyamino)-1,1-difluoropropan-2-yl]carbamic acid is sourced from PubChem (CID 89488195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).