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

C14H21F3N2O4 — CID 171674796

IUPAC(1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(O)(C(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)NCCO)C(F)(F)F
InChIInChI=1S/C14H21F3N2O4/c1-13(23,14(15,16)17)12(22)19-10-8-3-2-7(6-8)9(10)11(21)18-4-5-20/h7-10,20,23H,2-6H2,1H3,(H,18,21)(H,19,22)/t7-,8+,9+,10-,13?/m0/s1
InChIKeyJVMSXXRMTXYREN-RBIBQTEASA-N
MW338.33 g/mol
LogP-0.06
Rot. Bonds5

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

(1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171674796) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is (1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171674796
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Name(1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(O)(C(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)NCCO)C(F)(F)F
InChIInChI=1S/C14H21F3N2O4/c1-13(23,14(15,16)17)12(22)19-10-8-3-2-7(6-8)9(10)11(21)18-4-5-20/h7-10,20,23H,2-6H2,1H3,(H,18,21)(H,19,22)/t7-,8+,9+,10-,13?/m0/s1
InChIKeyJVMSXXRMTXYREN-RBIBQTEASA-N
XLogP-0.06
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

3-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 64378650
3-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64378808
3-amino-N-(4,4,4-trifluorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 105937663
3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 107479333
3-amino-N-(3,3,3-trifluoro-2-hydroxypropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 113266365
3-amino-N-(3,3-difluoro-2-hydroxypropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 113266695
3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 114127358
3-amino-N-(2,2-difluoro-3-hydroxypropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 114154225
3-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119704727
3-amino-N-(3,3,3-trifluoro-2-hydroxypropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119744740
(3-Amino-2-bicyclo[2.2.1]heptanyl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 119800771
(1S,2R,3S,4R)-N-cyclopropyl-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 171675092

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 171674796) is (1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide is CC(O)(C(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)NCCO)C(F)(F)F.
What is the InChIKey of (1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JVMSXXRMTXYREN-RBIBQTEASA-N. The full InChI is InChI=1S/C14H21F3N2O4/c1-13(23,14(15,16)17)12(22)19-10-8-3-2-7(6-8)9(10)11(21)18-4-5-20/h7-10,20,23H,2-6H2,1H3,(H,18,21)(H,19,22)/t7-,8+,9+,10-,13?/m0/s1.
What are the key properties of (1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 338.33 g/mol, XLogP of -0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171674796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).