[(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid

C9H12F3N3O5 — CID 87441567

IUPAC[(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1CN(C(=O)C(F)(F)F)CC[C@H]1NC(=O)O
InChIInChI=1S/C9H12F3N3O5/c10-9(11,12)6(16)15-2-1-4(13-7(17)18)5(3-15)14-8(19)20/h4-5,13-14H,1-3H2,(H,17,18)(H,19,20)/t4-,5+/m1/s1
InChIKeyBLFRBMZNPDLKQD-UHNVWZDZSA-N
MW299.21 g/mol
LogP0.05
Rot. Bonds2

About [(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid

[(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid (PubChem CID 87441567) has the molecular formula C9H12F3N3O5 and a molecular weight of 299.21 g/mol. Its IUPAC name is [(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
PubChem CID87441567
Molecular FormulaC9H12F3N3O5
Molecular Weight299.21 g/mol
Exact Mass299.07
IUPAC Name[(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1CN(C(=O)C(F)(F)F)CC[C@H]1NC(=O)O
InChIInChI=1S/C9H12F3N3O5/c10-9(11,12)6(16)15-2-1-4(13-7(17)18)5(3-15)14-8(19)20/h4-5,13-14H,1-3H2,(H,17,18)(H,19,20)/t4-,5+/m1/s1
InChIKeyBLFRBMZNPDLKQD-UHNVWZDZSA-N
XLogP0.05
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid?
The IUPAC name of [(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid (CID 87441567) is [(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for [(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid?
The canonical SMILES for [(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid is O=C(O)N[C@H]1CN(C(=O)C(F)(F)F)CC[C@H]1NC(=O)O.
What is the InChIKey of [(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid?
The InChIKey is BLFRBMZNPDLKQD-UHNVWZDZSA-N. The full InChI is InChI=1S/C9H12F3N3O5/c10-9(11,12)6(16)15-2-1-4(13-7(17)18)5(3-15)14-8(19)20/h4-5,13-14H,1-3H2,(H,17,18)(H,19,20)/t4-,5+/m1/s1.
What are the key properties of [(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid?
[(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid has a molecular weight of 299.21 g/mol, XLogP of 0.05, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(carboxyamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 87441567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).