(1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)

C13H18F6N2O4 — CID 118705050

IUPAC(1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
SMILESC1CC1CN1C[C@@H]2C[C@H]1CN2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2.2C2HF3O2/c1-2-7(1)5-11-6-8-3-9(11)4-10-8;2*3-2(4,5)1(6)7/h7-10H,1-6H2;2*(H,6,7)/t8-,9-;;/m0../s1
InChIKeyAOTWWZQQUUYJGA-CDEWPDHBSA-N
MW380.29 g/mol
LogP1.71
Rot. Bonds2

About (1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)

(1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118705050) has the molecular formula C13H18F6N2O4 and a molecular weight of 380.29 g/mol. Its IUPAC name is (1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118705050
Molecular FormulaC13H18F6N2O4
Molecular Weight380.29 g/mol
Exact Mass380.12
IUPAC Name(1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
SMILESC1CC1CN1C[C@@H]2C[C@H]1CN2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2.2C2HF3O2/c1-2-7(1)5-11-6-8-3-9(11)4-10-8;2*3-2(4,5)1(6)7/h7-10H,1-6H2;2*(H,6,7)/t8-,9-;;/m0../s1
InChIKeyAOTWWZQQUUYJGA-CDEWPDHBSA-N
XLogP1.71
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(1S,4S)-2-Cyclopropylmethyl-2,5-diaza-bicyclo[2.2.1]heptane di-trifluoroacetic acid
CID 44890732
2,5-Diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
CID 87178692
1-(Cyclopropylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 87315954
(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane 2,2,2-trifluoroacetate
CID 129012697
2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 129284368
(3aS,6aS)-1-cyclopropyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 135346573
1-cyclopropyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 135346575
(3aR,6aR)-1-cyclopropyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 135346576
1-(Cyclopropylmethyl)-4-piperidin-4-ylpiperazine;2,2,2-trifluoroacetic acid
CID 160824941
CID 175784313
CID 175784313
(1S,4S)-2-Ethyl-2,5-diaza-bicyclo[2.2.1]heptane di-trifluoro-acetic acid salt
CID 44630774
(1S,4S)-2-Isobutyl-2,5-diaza-bicyclo[2.2.1]heptane di-trifluoro-acetic acid salt
CID 44630775

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) (CID 118705050) is (1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) is C1CC1CN1C[C@@H]2C[C@H]1CN2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AOTWWZQQUUYJGA-CDEWPDHBSA-N. The full InChI is InChI=1S/C9H16N2.2C2HF3O2/c1-2-7(1)5-11-6-8-3-9(11)4-10-8;2*3-2(4,5)1(6)7/h7-10H,1-6H2;2*(H,6,7)/t8-,9-;;/m0../s1.
What are the key properties of (1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
(1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 380.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118705050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).