(1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide

C13H21F3N2O — CID 163395343

IUPAC(1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)(CNC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1N)C(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-12(2,13(14,15)16)6-18-11(19)9-7-3-4-8(5-7)10(9)17/h7-10H,3-6,17H2,1-2H3,(H,18,19)/t7-,8+,9+,10-/m1/s1
InChIKeyPQDORIHJPCHOOK-XFWSIPNHSA-N
MW278.32 g/mol
LogP2.06
Rot. Bonds3

About (1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163395343) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID163395343
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name(1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)(CNC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1N)C(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-12(2,13(14,15)16)6-18-11(19)9-7-3-4-8(5-7)10(9)17/h7-10H,3-6,17H2,1-2H3,(H,18,19)/t7-,8+,9+,10-/m1/s1
InChIKeyPQDORIHJPCHOOK-XFWSIPNHSA-N
XLogP2.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 163395343) is (1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide is CC(C)(CNC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1N)C(F)(F)F.
What is the InChIKey of (1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PQDORIHJPCHOOK-XFWSIPNHSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-12(2,13(14,15)16)6-18-11(19)9-7-3-4-8(5-7)10(9)17/h7-10H,3-6,17H2,1-2H3,(H,18,19)/t7-,8+,9+,10-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 278.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-amino-N-(3,3,3-trifluoro-2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163395343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).