(1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C18H20F3N3O5 — CID 167770433

IUPAC(1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ncc2c(n1)CCC(C(=O)N[C@@H]1C[C@@]3(C(=O)O)C[C@@H]13)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3O3.C2HF3O2/c1-8-17-7-10-4-9(2-3-12(10)18-8)14(20)19-13-6-16(15(21)22)5-11(13)16;3-2(4,5)1(6)7/h7,9,11,13H,2-6H2,1H3,(H,19,20)(H,21,22);(H,6,7)/t9?,11-,13+,16-;/m0./s1
InChIKeyZYRAJAHFZSHEGD-DAIYMQIWSA-N
MW415.37 g/mol
LogP1.50
Rot. Bonds3

About (1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid

(1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167770433) has the molecular formula C18H20F3N3O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is (1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167770433
Molecular FormulaC18H20F3N3O5
Molecular Weight415.37 g/mol
Exact Mass415.14
IUPAC Name(1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ncc2c(n1)CCC(C(=O)N[C@@H]1C[C@@]3(C(=O)O)C[C@@H]13)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3O3.C2HF3O2/c1-8-17-7-10-4-9(2-3-12(10)18-8)14(20)19-13-6-16(15(21)22)5-11(13)16;3-2(4,5)1(6)7/h7,9,11,13H,2-6H2,1H3,(H,19,20)(H,21,22);(H,6,7)/t9?,11-,13+,16-;/m0./s1
InChIKeyZYRAJAHFZSHEGD-DAIYMQIWSA-N
XLogP1.50
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167770433) is (1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ncc2c(n1)CCC(C(=O)N[C@@H]1C[C@@]3(C(=O)O)C[C@@H]13)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZYRAJAHFZSHEGD-DAIYMQIWSA-N. The full InChI is InChI=1S/C16H19N3O3.C2HF3O2/c1-8-17-7-10-4-9(2-3-12(10)18-8)14(20)19-13-6-16(15(21)22)5-11(13)16;3-2(4,5)1(6)7/h7,9,11,13H,2-6H2,1H3,(H,19,20)(H,21,22);(H,6,7)/t9?,11-,13+,16-;/m0./s1.
What are the key properties of (1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
(1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 415.37 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167770433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).