(3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine

C17H21F3N6O2 — CID 171928876

IUPAC(3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine
SMILESCC[C@H]1CN(C(=O)O)C[C@H]1c1cnc2cnc3[nH]ccc3n12.NCC(F)(F)F
InChIInChI=1S/C15H17N5O2.C2H4F3N/c1-2-9-7-19(15(21)22)8-10(9)12-5-17-13-6-18-14-11(20(12)13)3-4-16-14;3-2(4,5)1-6/h3-6,9-10,16H,2,7-8H2,1H3,(H,21,22);1,6H2/t9-,10+;/m0./s1
InChIKeyRERFUKHRQBJXRM-BAUSSPIASA-N
MW398.39 g/mol
LogP2.82
Rot. Bonds2

About (3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine

(3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine (PubChem CID 171928876) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is (3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine
PubChem CID171928876
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name(3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine
SMILESCC[C@H]1CN(C(=O)O)C[C@H]1c1cnc2cnc3[nH]ccc3n12.NCC(F)(F)F
InChIInChI=1S/C15H17N5O2.C2H4F3N/c1-2-9-7-19(15(21)22)8-10(9)12-5-17-13-6-18-14-11(20(12)13)3-4-16-14;3-2(4,5)1-6/h3-6,9-10,16H,2,7-8H2,1H3,(H,21,22);1,6H2/t9-,10+;/m0./s1
InChIKeyRERFUKHRQBJXRM-BAUSSPIASA-N
XLogP2.82
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine with MolForge

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Related Compounds

(2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrate
CID 121488969
12-(4-ethyl-1-methylpyrrolidin-3-yl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129131151
1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid
CID 172716493
1-aminocyclopropane-1-carbonitrile;(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid
CID 172716494
12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129054119
(3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 154694876
(NZ)-N-[[(3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]-3,3,3-trifluoropropane-1-sulfonamide
CID 129131155
(3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 169035417
cis-(1S,3R)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine
CID 58557534
[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate
CID 171457616
12-[(1S,2R)-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129131266
3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen
CID 143911881

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine?
The IUPAC name of (3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine (CID 171928876) is (3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine.
What is the SMILES notation for (3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine?
The canonical SMILES for (3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine is CC[C@H]1CN(C(=O)O)C[C@H]1c1cnc2cnc3[nH]ccc3n12.NCC(F)(F)F.
What is the InChIKey of (3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine?
The InChIKey is RERFUKHRQBJXRM-BAUSSPIASA-N. The full InChI is InChI=1S/C15H17N5O2.C2H4F3N/c1-2-9-7-19(15(21)22)8-10(9)12-5-17-13-6-18-14-11(20(12)13)3-4-16-14;3-2(4,5)1-6/h3-6,9-10,16H,2,7-8H2,1H3,(H,21,22);1,6H2/t9-,10+;/m0./s1.
What are the key properties of (3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine?
(3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine has a molecular weight of 398.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine is sourced from PubChem (CID 171928876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).